gmx_MMPBSA installation error

Describe the issue

Trying to install gmx_MMPBSA getting following error.

amber.python -m pip install gmx_MMPBSA /home/muzzammel/amber/amber20/bin/amber.python: No module named pip

I checked the pip and found following: whereis pip pip: /usr/bin/pip /home/muzzammel/.local/bin/pip3.8 /home/muzzammel/.local/bin/pip /usr/share/man/man1/pip.1.gz

I also re-installed the pip but no solution.

Please help to solve the issue.

If you will report an error, please complete this form To Reproduce Steps to reproduce the behavior:

Which system type are you running? (Protein-Protein, Protein-Ligand, etc)
The command-line are you using.

Additional context The gmx_MMPBSA.log file

It seems to be a problem with the latest version of miniconda. I had that problem in a recent install. You can try to install a new miniconda environment and install ambertools from the conda-forge repository

Download the miniconda installer
Install mpi4py and ambertools (conda install -c conda-forge mpi4py ambertools=21)
Install gmx_MMPBSA (python -m pip install gmx-mmpbsa)

Tell me how it went Cheers!

Mario S.

yah working.... But I am not sure its working with MPI or NOT

_### MPI installed $ MMPBSA.py.MPI InputError: No input file was provided! Enter MMPBSA.py.MPI --help for help $ MMPBSA.py.MPI --help usage: MMPBSA.py.MPI [-h] [-v] [--input-file-help] [-O] [-prefix ] [-i FILE] [-xvvfile XVVFILE] [-o FILE] [-do FILE] [-eo FILE] [-deo FILE] [-sp ] [-cp ] [-rp ] [-lp ] [-mc ] [-mr ] [-ml ] [-srp ] [-slp ] [-y [MDCRD ...]] [-yr [MDCRD ...]] [-yl [MDCRD ...]] [-make-mdins] [-use-mdins] [-rewrite-output] [--clean]

optional arguments: -h, --help show this help message and exit -v, --version show program's version number and exit --input-file-help Print all available options in the input file. (default: False)

Miscellaneous Options: -O, --overwrite Allow output files to be overwritten (default: False) -prefix Prefix for intermediate files. (default: MMPBSA)

Input and Output Files: These options specify the input files and optional output files.

-i FILE MM/PBSA input file. (default: None) -xvvfile XVVFILE XVV file for 3D-RISM. (default: /home/debanjan/Amber/amber20/dat/mmpbsa/spc.xvv) -o FILE Output file with MM/PBSA statistics. (default: FINAL_RESULTS_MMPBSA.dat) -do FILE Output file for decomposition statistics summary. (default: FINAL_DECOMP_MMPBSA.dat) -eo FILE CSV-format output of all energy terms for every frame in every calculation. File name forced to end in [.csv]. This file is only written when specified on the command-line. (default: None) -deo FILE CSV-format output of all energy terms for each printed residue in decomposition calculations. File name forced to end in [.csv]. This file is only written when specified on the command-line. (default: None) -sp Topology file of a fully solvated system. If provided, the atoms specified by will be stripped from the trajectory file. The complex topology file (-cp) must be consistent with this stripped trajectory (default: None) -cp Topology file of the bound complex (or the single system for 'stability' calculations) (default: complex_prmtop) -rp Topology file of the unbound receptor. If omitted (and -lp is omitted, too), a stability calculation with just the complex will be performed. (default: None) -lp Topology file of the unbound ligand. If omitted (and -rp is omitted, too), a stability calculation with just the complex will be performed. (default: None) -mc Complex topology file of the mutant complex in which one residue has been mutated to either a glycine or alanine to perform computational alanine (or glycine) scanning. (default: None) -mr Receptor topology file of the mutant receptor (see -mc above). If omitted, the mutation is assumed to be in the ligand. (default: None) -ml Ligand topology file of the mutant receptor (see -mc above). If omitted, the mutation is assumed to be in the receptor. (default: None) -srp Receptor ligand topology file. For use with multiple- trajectory simulations when the receptor trajectory is solvated. This will trigger the atoms specified by 'strip_mask' to be removed from the receptor trajectory (default: None) -slp Solvated ligand topology file. See -srp description above. (default: None)

Input Trajectory Files: These files contain the snapshots analyzed by MM/PBSA-type calculations.

-y [MDCRD ...] Input trajectories of the (maybe solvated) complex. (specify as many as you'd like). (default: ['mdcrd']) -yr [MDCRD ...] Receptor trajectory file for multiple trajectory approach (default: None) -yl [MDCRD ...] Ligand trajectory file for multiple trajectory approach. (default: None)

Miscellaneous Actions: -make-mdins Create the input files for each calculation and quit. This allows you to modify them and re-run using -use- mdins (default: False) -use-mdins Use existing input files for each calculation. If they do not exist with the appropriate names, MMPBSA.py.MPI will quit in error. (default: False) -rewrite-output Do not re-run any calculations, just parse the output files from the previous calculation and rewrite the output files. (default: False) --clean Clean temporary files and quit. (default: False)

This program will calculate binding free energies using end-state free energy methods on an ensemble of snapshots using a variety of implicit solvent models_

$: mpirun -np 8 gmx_MMPBSA MPI -O -i mmpbsa.in -cs md_100.tpr -ci index.ndx -cg 1 13 -ct md_100.xtc -cp topol.top [INFO ] Starting [INFO ] Starting [INFO ] Starting [INFO ] Starting [INFO ] Command-line

And gmx_MMPBSA_ana not working

MMPBSA$ gmx_MMPBSA_ana ERROR:root:MMPBSA_Error Could not import PyQt5. gmx_MMPBSA_ana will be disabled until you install it. Check the gmx_MMPBSA.log file to report the problem. Traceback (most recent call last): File "/home/debanjan/miniconda3/envs/gmx_MMPBSA/lib/python3.9/site-packages/GMXMMPBSA/app.py", line 114, in gmxmmpbsa_ana from PyQt5.QtWidgets import QApplication ModuleNotFoundError: No module named 'PyQt5'

yah working.... But I am not sure its working with MPI or NOT

gmx_MMPBSA like MMPBSA.py is trivially parallelized. That is, the path is divided into as many chunks as the CPU is provided. Unless you explicitly require the MPI capability of the AmberTools programs, it is not required for gmx_MMPBSA. According to my tests (using the same command line), it works fine.

And gmx_MMPBSA_ana not working

To enable gmx_MMPBSA_ana you just have to install PyQt5 (python -m pip install pyqt5)

I'm testing with the Ambertools build, because the miniconda worked fine, so the error could be from Ambertools

MMPBSA$ python -m pip install pyqt5 /usr/bin/python: No module named pip

MMPBSA$ python -m pip install pyqt5 /usr/bin/python: No module named pip

Here you are using the system python. Make sure that the conda environment in which you have gmx_MMPBSA installed is active

:~$ python3 -m pip install pyqt5 Collecting pyqt5 Using cached https://files.pythonhosted.org/packages/8e/a4/d5e4bf99dd50134c88b95e926d7b81aad2473b47fde5e3e4eac2c69a8942/PyQt5-5.15.4.tar.gz Complete output from command python setup.py egg_info: Traceback (most recent call last): File "", line 1, in File "/usr/lib/python3.6/tokenize.py", line 452, in open buffer = _builtin_open(filename, 'rb') FileNotFoundError: [Errno 2] No such file or directory: '/tmp/pip-build-gnhgqilm/pyqt5/setup.py'

----------------------------------------

Command "python setup.py egg_info" failed with error code 1 in /tmp/pip-build-gnhgqilm/pyqt5/

Same error

(base) @.:~$ gmx gmx gmx_MMPBSA gmx_MMPBSA_ana gmx_MMPBSA_test (base) @.:~$ gmxMMPBSA gmx_MMPBSA_ana gmx_MMPBSA_test (base) @.**:~$ gmx_MMPBSA_ana ERROR:root:MMPBSA_Error Could not import PyQt5. gmx_MMPBSA_ana will be disabled until you install it. Check the gmx_MMPBSA.log file to report the problem. Traceback (most recent call last): File "/home/debanjan/miniconda3/lib/python3.9/site-packages/GMXMMPBSA/app.py", line 115, in gmxmmpbsa_ana from GMXMMPBSA.analyzer.gui import GMX_MMPBSA_ANA File "/home/debanjan/miniconda3/lib/python3.9/site-packages/GMXMMPBSA/analyzer/gui.py", line 29, in from GMXMMPBSA.analyzer.plots import Charts File "/home/debanjan/miniconda3/lib/python3.9/site-packages/GMXMMPBSA/analyzer/plots.py", line 29, in import seaborn as sns File "/home/debanjan/miniconda3/lib/python3.9/site-packages/seaborn/init.py", line 2, in from .rcmod import # noqa: F401,F403 File "/home/debanjan/miniconda3/lib/python3.9/site-packages/seaborn/rcmod.py", line 7, in from . import palettes File "/home/debanjan/miniconda3/lib/python3.9/site-packages/seaborn/palettes.py", line 9, in from .utils import desaturate, get_color_cycle File "/home/debanjan/miniconda3/lib/python3.9/site-packages/seaborn/utils.py", line 10, in from scipy import stats File "/home/debanjan/miniconda3/lib/python3.9/site-packages/scipy/stats/init.py", line 441, in from .stats import File "/home/debanjan/miniconda3/lib/python3.9/site-packages/scipy/stats/stats.py", line 43, in from . import distributions File "/home/debanjan/miniconda3/lib/python3.9/site-packages/scipy/stats/distributions.py", line 8, in from ._distn_infrastructure import (rv_discrete, rv_continuous, rv_frozen) File "/home/debanjan/miniconda3/lib/python3.9/site-packages/scipy/stats/_distn_infrastructure.py", line 24, in from scipy import optimize File "/home/debanjan/miniconda3/lib/python3.9/site-packages/scipy/optimize/init.py", line 400, in from .optimize import File "/home/debanjan/miniconda3/lib/python3.9/site-packages/scipy/optimize/optimize.py", line 36, in from ._numdiff import approx_derivative File "/home/debanjan/miniconda3/lib/python3.9/site-packages/scipy/optimize/_numdiff.py", line 8, in from ._group_columns import group_dense, group_sparse ImportError: /usr/lib/x86_64-linux-gnu/libstdc++.so.6: version `GLIBCXX3.4.26' not found (required by /home/debanjan/miniconda3/lib/python3.9/site-packages/scipy/optimize/ group_columns.cpython-39-x86_64-linux-gnu.so)

During handling of the above exception, another exception occurred:

Traceback (most recent call last): File "/home/debanjan/miniconda3/bin/gmx_MMPBSA_ana", line 8, in sys.exit(gmxmmpbsa_ana()) File "/home/debanjan/miniconda3/lib/python3.9/site-packages/GMXMMPBSA/app.py", line 118, in gmxmmpbsa_ana GMXMMPBSA_ERROR('Could not import PyQt5. gmx_MMPBSA_ana will be disabled until you install it') File "/home/debanjan/miniconda3/lib/python3.9/site-packages/GMXMMPBSA/exceptions.py", line 169, in init raise exc(msg + '. Check the gmx_MMPBSA.log file to report the problem.') GMXMMPBSA.exceptions.MMPBSA_Error: Could not import PyQt5. gmx_MMPBSA_ana will be disabled until you install it. Check the gmx_MMPBSA.log file to report the problem. (base) @.:~$ python -m pip install pyqt5 Requirement already satisfied: pyqt5 in ./miniconda3/lib/python3.9/site-packages (5.15.4) Requirement already satisfied: PyQt5-Qt5>=5.15 in ./miniconda3/lib/python3.9/site-packages (from pyqt5) (5.15.2) Requirement already satisfied: PyQt5-sip<13,>=12.8 in ./miniconda3/lib/python3.9/site-packages (from pyqt5) (12.9.0) (base) @.:~$ gmx gmx gmx_MMPBSA gmx_MMPBSA_ana gmx_MMPBSA_test (base) @.:~$ gmxMMPBSA gmx_MMPBSA_ana gmx_MMPBSA_test (base) @.:~$ gmx_MMPBSA_ana ERROR:root:MMPBSA_Error Could not import PyQt5. gmx_MMPBSA_ana will be disabled until you install it. Check the gmx_MMPBSA.log file to report the problem. Traceback (most recent call last): File

(base) debanjan@debanjan:~$ python -m pip install pyqt5 Requirement already satisfied: pyqt5 in ./miniconda3/lib/python3.9/site-packages (5.15.4) Requirement already satisfied: PyQt5-sip<13,>=12.8 in ./miniconda3/lib/python3.9/site-packages (from pyqt5) (12.9.0) Requirement already satisfied: PyQt5-Qt5>=5.15 in ./miniconda3/lib/python3.9/site-packages (from pyqt5) (5.15.2)

By any neans why i am unable to integrate gmx_MMPBSA_ana with pyqt5

though is installed in a particular conda environment

(gmx_MMPBSA) @.***:~$ conda install -c anaconda pyqt Collecting package metadata (current_repodata.json): done Solving environment: failed with initial frozen solve. Retrying with flexible solve. Solving environment: failed with repodata from current_repodata.json, will retry with next repodata source. Collecting package metadata (repodata.json): done Solving environment: failed with initial frozen solve. Retrying with flexible solve. Solving environment: - Found conflicts! Looking for incompatible packages. This can take several minutes. Press CTRL-C to abort. failed

UnsatisfiableError: The following specifications were found to be incompatible with the existing python installation in your environment:

Specifications:

olefile -> python[version='>=2.7,<2.8.0a0|>=3.5,<3.6.0a0|>=3.6,<3.7.0a0|>=3.7,<3.8.0a0']
pyparsing -> python[version='>=2.7,<2.8.0a0|>=3.6,<3.7.0a0|>=3.7,<3.8.0a0|>=3.5,<3.6.0a0']

Your python: python=3.9

If python is on the left-most side of the chain, that's the version you've asked for. When python appears to the right, that indicates that the thing on the left is somehow not available for the python version you are constrained to. Note that conda will not change your python version to a different minor version unless you explicitly specify that.

The following specifications were found to be incompatible with each other:

Output in format: Requested package -> Available versions

Package libgcc-ng conflicts for: pyparsing -> python -> libgcc-ng[version='7.2.0.|>=7.2.0|>=7.3.0|>=7.5.0|>=9.3.0'] xorg-kbproto -> libgcc-ng[version='>=9.3.0'] hdf4 -> libgcc-ng[version='7.2.0.|>=9.3.0|>=7.2.0'] scipy -> libgcc-ng[version='7.2.0.|>=7.2.0|>=7.3.0|>=9.4.0'] cycler -> python[version='>=3.8,<3.9.0a0'] -> libgcc-ng[version='7.2.0.|>=7.2.0|>=7.3.0|>=7.5.0|>=9.3.0'] libev -> libgcc-ng[version='>=7.3.0|>=7.5.0'] libxcb -> libgcc-ng[version='7.2.0.|>=7.2.0|>=7.3.0|>=9.3.0'] kiwisolver -> python[version='>=3.8,<3.9.0a0'] -> libgcc-ng[version='>=7.5.0'] readline -> ncurses[version='>=6.1,<7.0a0'] -> libgcc-ng[version='>=7.5.0'] lcms2 -> jpeg[version='>=9b,<10a'] -> libgcc-ng[version='7.2.0.|>=7.2.0|>=7.5.0'] xorg-xextproto -> libgcc-ng[version='>=9.3.0'] mpi4py -> libgcc-ng[version='>=7.3.0|>=9.4.0'] icu -> libgcc-ng[version='7.2.0.|>=7.3.0|>=7.2.0|>=7.5.0'] lcms2 -> libgcc-ng[version='>=7.3.0|>=9.3.0'] openjpeg -> libgcc-ng[version='7.2.0.|>=7.2.0|>=9.3.0'] arpack -> libgcc-ng[version='>=9.3.0'] krb5 -> openssl[version='>=1.1.1g,<1.1.2a'] -> libgcc-ng[version='>=9.4.0'] zlib -> libgcc-ng[version='7.2.0.|>=7.3.0|>=7.2.0|>=7.5.0'] ambertools=21 -> libgcc-ng[version='>=9.4.0'] xorg-libxt -> libgcc-ng[version='>=9.3.0'] libssh2 -> libgcc-ng[version='7.2.0.|>=7.2.0|>=7.3.0|>=9.3.0'] olefile -> python[version='>=3.5,<3.6.0a0'] -> libgcc-ng[version='7.2.0.|>=7.2.0|>=7.3.0|>=7.5.0|>=9.3.0'] libedit -> libgcc-ng[version='>=7.2.0|>=7.3.0|>=7.5.0'] libzip -> libgcc-ng[version='>=9.3.0'] zstd -> libgcc-ng[version='>=7.2.0|>=7.3.0|>=9.3.0'] python=3.9 -> libgcc-ng[version='>=7.3.0|>=7.5.0|>=9.3.0'] packmol -> libgcc-ng[version='>=9.3.0'] hdf5 -> zlib[version='>=1.2.11,<1.3.0a0'] -> libgcc-ng[version='>=7.5.0|>=9.4.0'] fftw -> libgcc-ng[version='>=7.2.0|>=7.3.0|>=9.3.0'] libblas -> libopenblas[version='>=0.3.17,<0.3.18.0a0'] -> libgcc-ng[version='>=9.3.0'] xorg-libx11 -> libgcc-ng[version='>=9.3.0'] jpeg -> libgcc-ng[version='7.2.0.|>=7.2.0|>=7.5.0'] matplotlib-base -> libgcc-ng[version='>=7.3.0|>=9.4.0|>=9.3.0'] freetype -> libpng[version='>=1.6.37,<1.7.0a0'] -> libgcc-ng[version='>=7.5.0'] numpy -> libgcc-ng[version='7.2.0.|>=7.2.0|>=7.3.0|>=9.4.0|>=7.5.0'] scipy -> mkl-service[version='>=2,<3.0a0'] -> libgcc-ng[version='>=7.5.0|>=9.3.0|>=8.2.0'] numpy -> libopenblas[version='>=0.3.3,<1.0a0'] -> libgcc-ng[version='>=8.2.0|>=9.3.0'] pip -> python[version='>=3.8,<3.9.0a0'] -> libgcc-ng[version='7.2.0.|>=7.2.0|>=7.3.0|>=7.5.0|>=9.3.0'] zstd -> lz4-c[version='>=1.9.2,<1.10.0a0'] -> libgcc-ng[version='7.2.0.|>=7.5.0'] python-dateutil -> python -> libgcc-ng[version='7.2.0.|>=7.2.0|>=7.3.0|>=7.5.0|>=9.3.0'] xorg-libxau -> libgcc-ng[version='>=9.3.0'] hdf5 -> libgcc-ng[version='7.2.0.|>=7.2.0|>=7.3.0|>=9.3.0'] libtiff -> libgcc-ng[version='7.2.0.|>=7.2.0|>=7.3.0|>=9.3.0'] krb5 -> libgcc-ng[version='7.2.0.|>=7.2.0|>=7.3.0|>=9.3.0|>=7.5.0'] six -> python -> libgcc-ng[version='7.2.0.|>=7.2.0|>=7.3.0|>=7.5.0|>=9.3.0'] ncurses -> libgcc-ng[version='7.2.0.|>=7.2.0|>=7.3.0|>=7.5.0'] freetype -> libgcc-ng[version='7.2.0.|>=7.2.0|>=7.3.0|>=9.3.0'] tornado -> python[version='>=3.6,<3.7.0a0'] -> libgcc-ng[version='7.2.0.|>=7.5.0'] libnetcdf -> libgcc-ng[version='7.2.0.|>=7.2.0|>=7.3.0|>=9.3.0'] pillow -> libgcc-ng[version='7.2.0.|>=7.2.0|>=7.3.0|>=9.3.0|>=7.5.0'] libssh2 -> openssl[version='>=1.1.1d,<1.1.2a'] -> libgcc-ng[version='>=7.5.0|>=9.4.0'] pyqt -> libgcc-ng[version='>=7.2.0|>=7.3.0'] pyqt -> python[version='>=3.8,<3.9.0a0'] -> libgcc-ng[version='7.2.0.|>=7.5.0|>=9.3.0'] hdf4 -> jpeg[version='>=9b,<10a'] -> libgcc-ng[version='>=7.3.0|>=7.5.0'] pthread-stubs -> libgcc-ng[version='>=7.2.0|>=7.5.0'] openssl -> libgcc-ng[version='7.2.0.|>=7.2.0|>=7.3.0|>=9.4.0'] mpi4py -> python[version='>=3.7,<3.8.0a0'] -> libgcc-ng[version='7.2.0.|>=7.2.0|>=7.5.0|>=9.3.0'] python_abi -> python=3.9 -> libgcc-ng[version='>=7.3.0|>=7.5.0|>=9.3.0'] openjpeg -> libpng[version='>=1.6.34,<1.7.0a0'] -> libgcc-ng[version='>=7.3.0|>=7.5.0'] libnghttp2 -> c-ares[version='>=1.16.1,<2.0a0'] -> libgcc-ng[version='7.2.0.|>=7.5.0|>=9.4.0|>=7.2.0'] parmed -> numpy[version='>=1.14'] -> libgcc-ng[version='7.2.0.|>=7.2.0|>=7.3.0|>=9.4.0|>=7.5.0'] lz4-c -> libgcc-ng[version='7.2.0.|>=7.2.0|>=7.3.0|>=9.3.0|>=7.5.0'] libxcb -> pthread-stubs -> libgcc-ng[version='>=7.5.0'] libcurl -> libgcc-ng[version='>=7.2.0|>=7.3.0|>=7.5.0|>=9.3.0'] libnghttp2 -> libgcc-ng[version='>=7.3.0|>=9.3.0'] jbig -> libgcc-ng[version='>=7.2.0|>=9.3.0'] kiwisolver -> libgcc-ng[version='7.2.0.|>=7.2.0|>=7.3.0|>=9.3.0'] cython -> libgcc-ng[version='7.2.0.|>=7.2.0|>=7.3.0|>=7.5.0|>=9.3.0'] pandas -> libgcc-ng[version='7.2.0.|>=7.2.0|>=7.3.0|>=7.5.0|>=9.4.0'] libwebp-base -> libgcc-ng[version='>=7.3.0|>=9.4.0'] parmed -> libgcc-ng[version='>=9.3.0'] libedit -> ncurses=6.0 -> libgcc-ng=7.2.0 netcdf-fortran -> libgcc-ng[version='>=9.3.0'] libtiff -> jpeg[version='>=9b,<10a'] -> libgcc-ng[version='>=7.5.0|>=9.4.0'] xorg-libxext -> libgcc-ng[version='>=9.3.0'] xorg-xproto -> libgcc-ng[version='>=7.3.0|>=9.3.0'] curl -> libgcc-ng[version='7.2.0.|>=7.2.0|>=7.3.0|>=7.5.0|>=9.3.0'] libopenblas -> libgcc-ng[version='7.2.0.|>=7.2.0|>=7.3.0|>=8.2.0|>=9.3.0'] python=3.9 -> openssl[version='>=1.1.1k,<1.1.2a'] -> libgcc-ng[version='7.2.0.|>=9.4.0|>=7.2.0'] libpng -> libgcc-ng[version='7.2.0.|>=7.2.0|>=7.3.0|>=7.5.0'] certifi -> python[version='>=3.6,<3.7.0a0'] -> libgcc-ng[version='7.2.0.|>=7.2.0|>=7.3.0|>=7.5.0|>=9.3.0'] boost-cpp -> libboost==1.65.1=h4055789_3 -> libgcc-ng[version='7.2.0.|>=7.5.0'] libzip -> bzip2[version='>=1.0.8,<2.0a0'] -> libgcc-ng[version='7.2.0.|>=7.3.0|>=9.4.0|>=7.2.0|>=7.5.0'] xorg-libice -> libgcc-ng[version='>=9.3.0'] boost-cpp -> libgcc-ng[version='>=7.2.0|>=7.3.0|>=9.3.0'] libffi -> libgcc-ng[version='7.2.0.|>=7.3.0|>=7.2.0|>=7.5.0'] xorg-libxdmcp -> libgcc-ng[version='>=9.3.0'] netcdf-fortran -> hdf5[version='>=1.10.6,<1.10.7.0a0'] -> libgcc-ng[version='>=7.3.0'] sqlite -> libgcc-ng[version='7.2.0.|>=7.2.0|>=7.3.0|>=7.5.0|>=9.3.0'] libdeflate -> libgcc-ng[version='>=7.3.0|>=7.5.0|>=9.3.0'] bzip2 -> libgcc-ng[version='7.2.0.|>=7.2.0|>=7.3.0|>=9.3.0'] readline -> libgcc-ng[version='7.2.0.|>=7.3.0|>=7.2.0|>=9.3.0'] xorg-libx11 -> libxcb=1 -> libgcc-ng[version='7.2.0.|>=7.2.0|>=7.3.0'] perl -> libgcc-ng[version='>=7.2.0|>=9.3.0'] ambertools=21 -> arpack[version='>=3.7.0,<3.7.1.0a0'] -> libgcc-ng[version='7.2.0.|>=7.2.0|>=7.3.0|>=9.3.0|>=7.5.0'] tornado -> libgcc-ng[version='>=7.2.0|>=7.3.0|>=9.3.0'] libcurl -> openssl[version='>=1.1.1g,<1.1.2a'] -> libgcc-ng[version='7.2.0.|>=9.4.0'] mpich -> libgcc-ng[version='>=7.3.0|>=9.3.0'] pandas -> python[version='>=3.9,<3.10.0a0'] -> libgcc-ng[version='>=9.3.0'] setuptools -> python[version='>=3.6,<3.7.0a0'] -> libgcc-ng[version='7.2.0.|>=7.2.0|>=7.3.0|>=7.5.0|>=9.3.0'] wheel -> python -> libgcc-ng[version='7.2.0.|>=7.2.0|>=7.3.0|>=7.5.0|>=9.3.0'] tk -> libgcc-ng[version='7.2.0.|>=7.3.0|>=7.2.0|>=7.5.0'] pytz -> python -> libgcc-ng[version='7.2.0.|>=7.2.0|>=7.3.0|>=7.5.0|>=9.3.0'] c-ares -> libgcc-ng[version='>=7.3.0|>=9.4.0'] matplotlib-base -> kiwisolver -> libgcc-ng[version='7.2.0.|>=7.2.0|>=7.5.0'] xorg-libxt -> xorg-xproto -> libgcc-ng[version='>=7.3.0'] xorg-libsm -> libgcc-ng[version='>=9.3.0'] lerc -> libgcc-ng[version='>=7.3.0|>=9.3.0'] xz -> libgcc-ng[version='7.2.0.|>=7.2.0|>=7.3.0|>=7.5.0'] libuuid -> libgcc-ng[version='>=7.2.0|>=9.3.0'] libnetcdf -> curl -> libgcc-ng[version='>=7.5.0']

Package ld_impl_linux-64 conflicts for: cython -> python[version='>=3.6,<3.7.0a0'] -> ld_impl_linux-64[version='>=2.36.1'] wheel -> python -> ld_impl_linux-64[version='>=2.36.1'] pytz -> python -> ld_impl_linux-64[version='>=2.36.1'] python_abi -> python=3.9 -> ld_impl_linux-64[version='>=2.36.1'] pillow -> python[version='>=3.8,<3.9.0a0'] -> ld_impl_linux-64[version='>=2.36.1'] pyparsing -> python -> ld_impl_linux-64[version='>=2.36.1'] pyqt -> python[version='>=3.8,<3.9.0a0'] -> ld_impl_linux-64[version='>=2.36.1'] cycler -> python[version='>=3.8,<3.9.0a0'] -> ld_impl_linux-64[version='>=2.36.1'] tornado -> python[version='>=3.6,<3.7.0a0'] -> ld_impl_linux-64[version='>=2.36.1'] mpi4py -> python[version='>=3.7,<3.8.0a0'] -> ld_impl_linux-64[version='>=2.36.1'] setuptools -> python[version='>=3.6,<3.7.0a0'] -> ld_impl_linux-64[version='>=2.36.1'] olefile -> python[version='>=3.6,<3.7.0a0'] -> ld_impl_linux-64[version='>=2.36.1'] kiwisolver -> python[version='>=3.8,<3.9.0a0'] -> ld_impl_linux-64[version='>=2.36.1'] ambertools=21 -> python[version='>=3.9,<3.10.0a0'] -> ld_impl_linux-64[version='>=2.36.1'] python-dateutil -> python -> ld_impl_linux-64[version='>=2.36.1'] pip -> python[version='>=3.8,<3.9.0a0'] -> ld_impl_linux-64[version='>=2.36.1'] six -> python -> ld_impl_linux-64[version='>=2.36.1'] numpy -> python[version='>=3.7,<3.8.0a0'] -> ld_impl_linux-64[version='>=2.36.1'] matplotlib-base -> python[version='>=3.8,<3.9.0a0'] -> ld_impl_linux-64[version='>=2.36.1'] scipy -> python[version='>=3.6,<3.7.0a0'] -> ld_impl_linux-64[version='>=2.36.1'] pandas -> python[version='>=3.6,<3.7.0a0'] -> ld_impl_linux-64[version='>=2.36.1'] certifi -> python[version='>=3.6,<3.7.0a0'] -> ld_impl_linux-64[version='>=2.36.1'] parmed -> python[version='>=3.9,<3.10.0a0'] -> ld_impl_linux-64[version='>=2.36.1'] python=3.9 -> ld_impl_linux-64[version='>=2.36.1']

Package _openmp_mutex conflicts for: libedit -> libgcc-ng[version='>=7.3.0'] -> _openmp_mutex[version='>=4.5'] libcurl -> libgcc-ng[version='>=7.3.0'] -> _openmp_mutex[version='>=4.5'] ncurses -> libgcc-ng[version='>=7.3.0'] -> _openmp_mutex[version='>=4.5'] libev -> libgcc-ng[version='>=7.3.0'] -> _openmp_mutex[version='>=4.5'] xorg-kbproto -> libgcc-ng[version='>=9.3.0'] -> _openmp_mutex[version='>=4.5'] cython -> libgcc-ng[version='>=7.3.0'] -> _openmp_mutex[version='>=4.5'] libwebp-base -> libgcc-ng[version='>=7.3.0'] -> _openmp_mutex[version='>=4.5'] libopenblas -> libgcc-ng[version='>=7.3.0'] -> _openmp_mutex[version='>=4.5'] packmol -> libgcc-ng[version='>=9.3.0'] -> _openmp_mutex[version='>=4.5'] libuuid -> libgcc-ng[version='>=7.2.0'] -> _openmp_mutex[version='>=4.5'] scipy -> libgcc-ng[version='>=7.3.0'] -> _openmp_mutex[version='>=4.5'] libnghttp2 -> libgcc-ng[version='>=7.3.0'] -> _openmp_mutex[version='>=4.5'] boost-cpp -> libgcc-ng[version='>=7.3.0'] -> _openmp_mutex[version='>=4.5'] freetype -> libgcc-ng[version='>=7.3.0'] -> _openmp_mutex[version='>=4.5'] netcdf-fortran -> libgcc-ng[version='>=9.3.0'] -> _openmp_mutex[version='>=4.5'] libpng -> libgcc-ng[version='>=7.3.0'] -> _openmp_mutex[version='>=4.5'] libffi -> libgcc-ng[version='>=7.3.0'] -> _openmp_mutex[version='>=4.5'] libdeflate -> libgcc-ng[version='>=7.5.0'] -> _openmp_mutex[version='>=4.5'] numpy -> libgcc-ng[version='>=7.3.0'] -> _openmp_mutex[version='>=4.5'] bzip2 -> libgcc-ng[version='>=7.3.0'] -> _openmp_mutex[version='>=4.5'] tornado -> libgcc-ng[version='>=7.3.0'] -> _openmp_mutex[version='>=4.5'] zstd -> libgcc-ng[version='>=7.3.0'] -> _openmp_mutex[version='>=4.5'] lz4-c -> libgcc-ng[version='>=7.3.0'] -> _openmp_mutex[version='>=4.5'] pyqt -> libgcc-ng[version='>=7.3.0'] -> _openmp_mutex[version='>=4.5'] jbig -> libgcc-ng[version='>=7.2.0'] -> _openmp_mutex[version='>=4.5'] xorg-libxdmcp -> libgcc-ng[version='>=9.3.0'] -> _openmp_mutex[version='>=4.5'] krb5 -> libgcc-ng[version='>=7.3.0'] -> _openmp_mutex[version='>=4.5'] curl -> libgcc-ng[version='>=7.3.0'] -> _openmp_mutex[version='>=4.5'] arpack -> libgcc-ng[version='>=9.3.0'] -> _openmp_mutex[version='>=4.5'] xz -> libgcc-ng[version='>=7.3.0'] -> _openmp_mutex[version='>=4.5'] pthread-stubs -> libgcc-ng[version='>=7.2.0'] -> _openmp_mutex[version='>=4.5'] openssl -> libgcc-ng[version='>=7.3.0'] -> _openmp_mutex[version='>=4.5'] mpich -> libgcc-ng[version='>=7.3.0'] -> _openmp_mutex[version='>=4.5'] lerc -> libgcc-ng[version='>=7.3.0'] -> _openmp_mutex[version='>=4.5'] xorg-libice -> libgcc-ng[version='>=9.3.0'] -> _openmp_mutex[version='>=4.5'] python=3.9 -> libgcc-ng[version='>=7.5.0'] -> _openmp_mutex[version='>=4.5'] xorg-xextproto -> libgcc-ng[version='>=9.3.0'] -> _openmp_mutex[version='>=4.5'] tk -> libgcc-ng[version='>=7.3.0'] -> _openmp_mutex[version='>=4.5'] parmed -> libgcc-ng[version='>=9.3.0'] -> _openmp_mutex[version='>=4.5'] libxcb -> libgcc-ng[version='>=7.3.0'] -> _openmp_mutex[version='>=4.5'] pandas -> libgcc-ng[version='>=7.3.0'] -> _openmp_mutex[version='>=4.5'] xorg-libxext -> libgcc-ng[version='>=9.3.0'] -> _openmp_mutex[version='>=4.5'] icu -> libgcc-ng[version='>=7.3.0'] -> _openmp_mutex[version='>=4.5'] kiwisolver -> libgcc-ng[version='>=7.3.0'] -> _openmp_mutex[version='>=4.5'] openjpeg -> libgcc-ng[version='>=7.2.0'] -> _openmp_mutex[version='>=4.5'] fftw -> libgcc-ng[version='>=7.3.0'] -> _openmp_mutex[version='>=4.5'] mpi4py -> libgcc-ng[version='>=7.3.0'] -> _openmp_mutex[version='>=4.5'] ambertools=21 -> _openmp_mutex[version='>=4.5'] xorg-libxt -> libgcc-ng[version='>=9.3.0'] -> _openmp_mutex[version='>=4.5'] pillow -> libgcc-ng[version='>=7.3.0'] -> _openmp_mutex[version='>=4.5'] xorg-libsm -> libgcc-ng[version='>=9.3.0'] -> _openmp_mutex[version='>=4.5'] libnetcdf -> libgcc-ng[version='>=7.3.0'] -> _openmp_mutex[version='>=4.5'] hdf4 -> libgcc-ng[version='>=9.3.0'] -> _openmp_mutex[version='>=4.5'] readline -> libgcc-ng[version='>=7.3.0'] -> _openmp_mutex[version='>=4.5'] libssh2 -> libgcc-ng[version='>=7.3.0'] -> _openmp_mutex[version='>=4.5'] zlib -> libgcc-ng[version='>=7.3.0'] -> _openmp_mutex[version='>=4.5'] matplotlib-base -> libgcc-ng[version='>=7.3.0'] -> _openmp_mutex[version='>=4.5'] hdf5 -> libgcc-ng[version='>=7.3.0'] -> _openmp_mutex[version='>=4.5'] lcms2 -> libgcc-ng[version='>=7.3.0'] -> _openmp_mutex[version='>=4.5'] libzip -> libgcc-ng[version='>=9.3.0'] -> _openmp_mutex[version='>=4.5'] xorg-xproto -> libgcc-ng[version='>=7.3.0'] -> _openmp_mutex[version='>=4.5'] perl -> libgcc-ng[version='>=7.2.0'] -> _openmp_mutex[version='>=4.5'] c-ares -> libgcc-ng[version='>=7.3.0'] -> _openmp_mutex[version='>=4.5'] libtiff -> libgcc-ng[version='>=7.3.0'] -> _openmp_mutex[version='>=4.5'] xorg-libx11 -> libgcc-ng[version='>=9.3.0'] -> _openmp_mutex[version='>=4.5'] jpeg -> libgcc-ng[version='>=7.2.0'] -> _openmp_mutex[version='>=4.5'] libgcc-ng -> _openmp_mutex[version='>=4.5'] sqlite -> libgcc-ng[version='>=7.3.0'] -> _openmp_mutex[version='>=4.5'] xorg-libxau -> libgcc-ng[version='>=9.3.0'] -> _openmp_mutex[version='>=4.5']

Package hdf4 conflicts for: ambertools=21 -> libnetcdf[version='>=4.8.0,<4.8.1.0a0'] -> hdf4[version='>=4.2.15,<4.3.0a0'] netcdf-fortran -> libnetcdf=[build=nompi_*] -> hdf4[version='>=4.2.15,<4.3.0a0'] libnetcdf -> hdf4[version='>=4.2.13,<4.2.14.0a0|>=4.2.15,<4.3.0a0']

Package readline conflicts for: ambertools=21 -> python[version='>=3.9,<3.10.0a0'] -> readline[version='>=8.0,<9.0a0'] pyqt -> python[version='>=3.8,<3.9.0a0'] -> readline[version='7.|>=7.0,<8.0a0|>=8.0,<9.0a0|>=8.1,<9.0a0'] cython -> python[version='>=3.6,<3.7.0a0'] -> readline[version='7.|>=7.0,<8.0a0|>=8.0,<9.0a0|>=8.1,<9.0a0'] setuptools -> python[version='>=3.6,<3.7.0a0'] -> readline[version='7.|>=7.0,<8.0a0|>=8.0,<9.0a0|>=8.1,<9.0a0'] olefile -> python[version='>=3.5,<3.6.0a0'] -> readline[version='7.|>=7.0,<8.0a0|>=8.0,<9.0a0|>=8.1,<9.0a0'] pytz -> python -> readline[version='7.|>=7.0,<8.0a0|>=8.0,<9.0a0|>=8.1,<9.0a0'] wheel -> python -> readline[version='7.|>=7.0,<8.0a0|>=8.0,<9.0a0|>=8.1,<9.0a0'] pandas -> python[version='>=3.6,<3.7.0a0'] -> readline[version='7.|>=7.0,<8.0a0|>=8.0,<9.0a0|>=8.1,<9.0a0'] pillow -> python[version='>=3.8,<3.9.0a0'] -> readline[version='7.|>=7.0,<8.0a0|>=8.0,<9.0a0|>=8.1,<9.0a0'] kiwisolver -> python[version='>=3.8,<3.9.0a0'] -> readline[version='7.|>=7.0,<8.0a0|>=8.0,<9.0a0|>=8.1,<9.0a0'] tornado -> python[version='>=3.6,<3.7.0a0'] -> readline[version='7.|>=7.0,<8.0a0|>=8.0,<9.0a0|>=8.1,<9.0a0'] pip -> python[version='>=3.8,<3.9.0a0'] -> readline[version='7.|>=7.0,<8.0a0|>=8.0,<9.0a0|>=8.1,<9.0a0'] mpi4py -> python[version='>=3.7,<3.8.0a0'] -> readline[version='7.|>=7.0,<8.0a0|>=8.0,<9.0a0|>=8.1,<9.0a0'] sqlite -> readline[version='>=8.0,<9.0a0|>=8.1,<9.0a0'] parmed -> python[version='>=3.9,<3.10.0a0'] -> readline[version='>=8.0,<9.0a0|>=8.1,<9.0a0'] scipy -> python[version='>=3.6,<3.7.0a0'] -> readline[version='7.|>=7.0,<8.0a0|>=8.0,<9.0a0|>=8.1,<9.0a0'] python_abi -> python=3.9 -> readline[version='>=8.0,<9.0a0|>=8.1,<9.0a0'] python-dateutil -> python -> readline[version='7.|>=7.0,<8.0a0|>=8.0,<9.0a0|>=8.1,<9.0a0'] six -> python -> readline[version='7.|>=7.0,<8.0a0|>=8.0,<9.0a0|>=8.1,<9.0a0'] matplotlib-base -> python[version='>=3.8,<3.9.0a0'] -> readline[version='7.|>=7.0,<8.0a0|>=8.0,<9.0a0|>=8.1,<9.0a0'] pyparsing -> python -> readline[version='7.|>=7.0,<8.0a0|>=8.0,<9.0a0|>=8.1,<9.0a0'] python=3.9 -> readline[version='>=8.0,<9.0a0|>=8.1,<9.0a0'] numpy -> python[version='>=3.7,<3.8.0a0'] -> readline[version='7.|>=7.0,<8.0a0|>=8.0,<9.0a0|>=8.1,<9.0a0'] ambertools=21 -> readline[version='>=8.1,<9.0a0'] cycler -> python[version='>=3.8,<3.9.0a0'] -> readline[version='7.|>=7.0,<8.0a0|>=8.0,<9.0a0|>=8.1,<9.0a0'] certifi -> python[version='>=3.6,<3.7.0a0'] -> readline[version='7.|>=7.0,<8.0a0|>=8.0,<9.0a0|>=8.1,<9.0a0']

Package xorg-kbproto conflicts for: ambertools=21 -> xorg-libx11 -> xorg-kbproto xorg-libx11 -> xorg-kbproto xorg-libxext -> xorg-libx11[version='>=1.7.0,<2.0a0'] -> xorg-kbproto xorg-libxt -> xorg-kbproto

Package zlib conflicts for: pyqt -> python[version='>=3.8,<3.9.0a0'] -> zlib[version='>=1.2.11,<1.3.0a0'] openjpeg -> zlib[version='>=1.2.11,<1.3.0a0'] freetype -> zlib[version='>=1.2.11,<1.3.0a0'] cython -> python[version='>=3.6,<3.7.0a0'] -> zlib[version='>=1.2.11,<1.3.0a0'] libcurl -> zlib[version='>=1.2.11,<1.3.0a0'] wheel -> python -> zlib[version='>=1.2.11,<1.3.0a0'] pandas -> python[version='>=3.6,<3.7.0a0'] -> zlib[version='>=1.2.11,<1.3.0a0'] pytz -> python -> zlib[version='>=1.2.11,<1.3.0a0'] parmed -> python[version='>=3.9,<3.10.0a0'] -> zlib[version='>=1.2.11,<1.3.0a0'] setuptools -> python[version='>=3.6,<3.7.0a0'] -> zlib[version='>=1.2.11,<1.3.0a0'] kiwisolver -> python[version='>=3.8,<3.9.0a0'] -> zlib[version='>=1.2.11,<1.3.0a0'] libssh2 -> zlib[version='>=1.2.11,<1.3.0a0'] hdf4 -> zlib[version='>=1.2.11,<1.3.0a0'] boost-cpp -> libboost==1.73.0=hf484d3e_11 -> zlib[version='>=1.2.11,<1.3.0a0'] cycler -> python[version='>=3.8,<3.9.0a0'] -> zlib[version='>=1.2.11,<1.3.0a0'] pythonabi -> python=3.9 -> zlib[version='>=1.2.11,<1.3.0a0'] lcms2 -> libtiff[version='>=4.1.0,<5.0a0'] -> zlib[version='>=1.2.11,<1.3.0a0'] tornado -> python[version='>=3.6,<3.7.0a0'] -> zlib[version='>=1.2.11,<1.3.0a0'] mpi4py -> openmpi[version='>=4.0,<4.1.0a0'] -> zlib[version='>=1.2.11,<1.3.0a0'] tk -> zlib[version='>=1.2.11,<1.3.0a0'] libnetcdf -> zlib[version='>=1.2.11,<1.3.0a0'] zstd -> zlib[version='>=1.2.11,<1.3.0a0'] libtiff -> zlib[version='>=1.2.11,<1.3.0a0'] olefile -> python[version='>=3.5,<3.6.0a0'] -> zlib[version='>=1.2.11,<1.3.0a0'] ambertools=21 -> zlib[version='>=1.2.11,<1.3.0a0'] scipy -> python[version='>=3.6,<3.7.0a0'] -> zlib[version='>=1.2.11,<1.3.0a0'] python-dateutil -> python -> zlib[version='>=1.2.11,<1.3.0a0'] netcdf-fortran -> hdf5=[build=nompi] -> zlib[version='>=1.2.11,<1.3.0a0'] six -> python -> zlib[version='>=1.2.11,<1.3.0a0'] pip -> python[version='>=3.8,<3.9.0a0'] -> zlib[version='>=1.2.11,<1.3.0a0'] krb5 -> tk[version='>=8.6.8,<8.7.0a0'] -> zlib[version='>=1.2.11,<1.3.0a0'] pillow -> zlib[version='>=1.2.11,<1.3.0a0'] libzip -> zlib[version='>=1.2.11,<1.3.0a0'] curl -> zlib[version='>=1.2.11,<1.3.0a0'] sqlite -> zlib[version='>=1.2.11,<1.3.0a0'] numpy -> python[version='>=3.7,<3.8.0a0'] -> zlib[version='>=1.2.11,<1.3.0a0'] libnetcdf -> hdf5[version='>=1.8.18,<1.8.19.0a0'] -> zlib=1.2 matplotlib-base -> freetype[version='>=2.10.2,<3.0a0'] -> zlib[version='>=1.2.11,<1.3.0a0'] libnghttp2 -> zlib[version='>=1.2.11,<1.3.0a0'] libpng -> zlib[version='>=1.2.11,<1.3.0a0'] certifi -> python[version='>=3.6,<3.7.0a0'] -> zlib[version='>=1.2.11,<1.3.0a0'] python=3.9 -> zlib[version='>=1.2.11,<1.3.0a0'] hdf5 -> zlib[version='1.2.|>=1.2.11,<1.3.0a0'] pyparsing -> python -> zlib[version='>=1.2.11,<1.3.0a0']

Package libxcb conflicts for: xorg-libx11 -> libxcb=1 xorg-libxext -> xorg-libx11[version='>=1.7.0,<2.0a0'] -> libxcb=1 xorg-libxt -> xorg-libx11[version='>=1.7.0,<2.0a0'] -> libxcb=1 ambertools=21 -> xorg-libx11 -> libxcb=1 pyqt -> qt=5.9 -> libxcb[version='>=1.12,<2.0a0|>=1.13,<2.0a0']

Package python-dateutil conflicts for: ambertools=21 -> matplotlib-base -> python-dateutil[version='>=2.1'] pandas -> python-dateutil[version='>=2.5.|>=2.6.1|>=2.7.3'] matplotlib-base -> python-dateutil[version='>=2.1'] parmed -> pandas -> python-dateutil[version='>=2.5.|>=2.6.1|>=2.7.3']

Package xorg-libice conflicts for: xorg-libxt -> xorg-libice=1.0 ambertools=21 -> xorg-libxt -> xorg-libice=1.0 xorg-libsm -> xorg-libice=1.0

Package libgfortran5 conflicts for: libgfortran-ng -> libgfortran5[version='11.1.0|9.3.0.|8.4.0.',build=h6c583b3_8] hdf5 -> libgfortran-ng[version='>=7.2.0'] -> libgfortran5[version='11.1.0|9.3.0.|8.4.0.',build=h6c583b3_8] ambertools=21 -> libgfortran5[version='>=9.4.0'] hdf5 -> libgfortran5[version='>=9.3.0'] libopenblas -> libgfortran-ng[version='>=8,<9.0a0'] -> libgfortran5[version='11.1.0|8.4.0.|9.3.0.',build=h6c583b3_8] mpich -> libgfortran-ng -> libgfortran5[version='11.1.0|9.3.0.|8.4.0.',build=h6c583b3_8] arpack -> libgfortran5[version='>=9.3.0'] packmol -> libgfortran-ng -> libgfortran5[version='11.1.0|9.3.0.|8.4.0.',build=h6c583b38] scipy -> libgfortran5[version='>=9.4.0'] libnetcdf -> hdf5=[build=nompi] -> libgfortran5[version='>=9.3.0'] libopenblas -> libgfortran5[version='>=9.3.0'] scipy -> libopenblas[version='>=0.3.3,<1.0a0'] -> libgfortran5[version='11.1.0|>=9.3.0|9.3.0.|8.4.0.',build=h6c583b3_8] netcdf-fortran -> libgfortran-ng -> libgfortran5[version='11.1.0|9.3.0.|8.4.0.',build=h6c583b3_8] libblas -> libopenblas[version='>=0.3.17,<0.3.18.0a0'] -> libgfortran5[version='>=9.3.0'] fftw -> libgfortran-ng -> libgfortran5[version='11.1.0|9.3.0.|8.4.0.',build=h6c583b3_8] arpack -> libgfortran-ng -> libgfortran5[version='11.1.0|9.3.0.|8.4.0.',build=h6c583b3_8] fftw -> libgfortran5[version='>=9.3.0'] packmol -> libgfortran5[version='>=9.3.0'] numpy -> libopenblas[version='>=0.3.3,<1.0a0'] -> libgfortran5[version='11.1.0|>=9.3.0|9.3.0.|8.4.0.',build=h6c583b3_8] netcdf-fortran -> libgfortran5[version='>=9.3.0'] mpi4py -> mpich[version='>=3.4,<4.0.0a0'] -> libgfortran5[version='>=9.3.0'] ambertools=21 -> arpack[version='>=3.7.0,<3.7.1.0a0'] -> libgfortran5[version='11.1.0|>=9.3.0|9.3.0.|8.4.0.*',build=h6c583b3_8] mpich -> libgfortran5[version='>=9.3.0']

Package sqlite conflicts for: pandas -> python[version='>=3.6,<3.7.0a0'] -> sqlite[version='>=3.20.1,<4.0a0|>=3.22.0,<4.0a0|>=3.23.1,<4.0a0|>=3.24.0,<4.0a0|>=3.25.2,<4.0a0|>=3.26.0,<4.0a0|>=3.29.0,<4.0a0|>=3.30.1,<4.0a0|>=3.31.1,<4.0a0|>=3.33.0,<4.0a0|>=3.35.4,<4.0a0|>=3.27.2,<4.0a0|>=3.25.3,<4.0a0|>=3.36.0,<4.0a0|>=3.32.3,<4.0a0|>=3.30.0,<4.0a0'] python-dateutil -> python -> sqlite[version='>=3.20.1,<4.0a0|>=3.22.0,<4.0a0|>=3.23.1,<4.0a0|>=3.24.0,<4.0a0|>=3.25.2,<4.0a0|>=3.25.3,<4.0a0|>=3.26.0,<4.0a0|>=3.27.2,<4.0a0|>=3.29.0,<4.0a0|>=3.30.0,<4.0a0|>=3.30.1,<4.0a0|>=3.31.1,<4.0a0|>=3.32.3,<4.0a0|>=3.33.0,<4.0a0|>=3.36.0,<4.0a0|>=3.35.4,<4.0a0'] ambertools=21 -> python[version='>=3.9,<3.10.0a0'] -> sqlite[version='>=3.33.0,<4.0a0|>=3.35.4,<4.0a0|>=3.36.0,<4.0a0'] kiwisolver -> python[version='>=3.8,<3.9.0a0'] -> sqlite[version='>=3.20.1,<4.0a0|>=3.22.0,<4.0a0|>=3.23.1,<4.0a0|>=3.24.0,<4.0a0|>=3.25.2,<4.0a0|>=3.26.0,<4.0a0|>=3.29.0,<4.0a0|>=3.30.0,<4.0a0|>=3.30.1,<4.0a0|>=3.31.1,<4.0a0|>=3.32.3,<4.0a0|>=3.33.0,<4.0a0|>=3.36.0,<4.0a0|>=3.35.4,<4.0a0|>=3.27.2,<4.0a0|>=3.25.3,<4.0a0'] matplotlib-base -> python[version='>=3.8,<3.9.0a0'] -> sqlite[version='>=3.20.1,<4.0a0|>=3.22.0,<4.0a0|>=3.23.1,<4.0a0|>=3.24.0,<4.0a0|>=3.25.2,<4.0a0|>=3.25.3,<4.0a0|>=3.26.0,<4.0a0|>=3.27.2,<4.0a0|>=3.29.0,<4.0a0|>=3.30.0,<4.0a0|>=3.30.1,<4.0a0|>=3.31.1,<4.0a0|>=3.32.3,<4.0a0|>=3.33.0,<4.0a0|>=3.36.0,<4.0a0|>=3.35.4,<4.0a0'] six -> python -> sqlite[version='>=3.20.1,<4.0a0|>=3.22.0,<4.0a0|>=3.23.1,<4.0a0|>=3.24.0,<4.0a0|>=3.25.2,<4.0a0|>=3.25.3,<4.0a0|>=3.26.0,<4.0a0|>=3.27.2,<4.0a0|>=3.29.0,<4.0a0|>=3.30.0,<4.0a0|>=3.30.1,<4.0a0|>=3.31.1,<4.0a0|>=3.32.3,<4.0a0|>=3.33.0,<4.0a0|>=3.36.0,<4.0a0|>=3.35.4,<4.0a0'] parmed -> python[version='>=3.9,<3.10.0a0'] -> sqlite[version='>=3.33.0,<4.0a0|>=3.35.4,<4.0a0|>=3.36.0,<4.0a0'] mpi4py -> python[version='>=3.7,<3.8.0a0'] -> sqlite[version='>=3.20.1,<4.0a0|>=3.22.0,<4.0a0|>=3.23.1,<4.0a0|>=3.24.0,<4.0a0|>=3.25.2,<4.0a0|>=3.25.3,<4.0a0|>=3.26.0,<4.0a0|>=3.27.2,<4.0a0|>=3.29.0,<4.0a0|>=3.30.1,<4.0a0|>=3.31.1,<4.0a0|>=3.33.0,<4.0a0|>=3.36.0,<4.0a0|>=3.35.4,<4.0a0|>=3.32.3,<4.0a0|>=3.30.0,<4.0a0'] numpy -> python[version='>=3.7,<3.8.0a0'] -> sqlite[version='>=3.20.1,<4.0a0|>=3.22.0,<4.0a0|>=3.23.1,<4.0a0|>=3.24.0,<4.0a0|>=3.25.2,<4.0a0|>=3.25.3,<4.0a0|>=3.26.0,<4.0a0|>=3.27.2,<4.0a0|>=3.29.0,<4.0a0|>=3.30.1,<4.0a0|>=3.31.1,<4.0a0|>=3.33.0,<4.0a0|>=3.36.0,<4.0a0|>=3.35.4,<4.0a0|>=3.32.3,<4.0a0|>=3.30.0,<4.0a0'] python=3.9 -> sqlite[version='>=3.33.0,<4.0a0|>=3.35.4,<4.0a0|>=3.36.0,<4.0a0'] python_abi -> python=3.9 -> sqlite[version='>=3.33.0,<4.0a0|>=3.35.4,<4.0a0|>=3.36.0,<4.0a0'] pyparsing -> python -> sqlite[version='>=3.20.1,<4.0a0|>=3.22.0,<4.0a0|>=3.23.1,<4.0a0|>=3.24.0,<4.0a0|>=3.25.2,<4.0a0|>=3.25.3,<4.0a0|>=3.26.0,<4.0a0|>=3.27.2,<4.0a0|>=3.29.0,<4.0a0|>=3.30.0,<4.0a0|>=3.30.1,<4.0a0|>=3.31.1,<4.0a0|>=3.32.3,<4.0a0|>=3.33.0,<4.0a0|>=3.36.0,<4.0a0|>=3.35.4,<4.0a0'] cython -> python[version='>=3.6,<3.7.0a0'] -> sqlite[version='>=3.20.1,<4.0a0|>=3.22.0,<4.0a0|>=3.23.1,<4.0a0|>=3.24.0,<4.0a0|>=3.25.2,<4.0a0|>=3.26.0,<4.0a0|>=3.29.0,<4.0a0|>=3.30.1,<4.0a0|>=3.31.1,<4.0a0|>=3.33.0,<4.0a0|>=3.35.4,<4.0a0|>=3.32.3,<4.0a0|>=3.30.0,<4.0a0|>=3.36.0,<4.0a0|>=3.27.2,<4.0a0|>=3.25.3,<4.0a0'] cycler -> python[version='>=3.8,<3.9.0a0'] -> sqlite[version='>=3.20.1,<4.0a0|>=3.22.0,<4.0a0|>=3.23.1,<4.0a0|>=3.24.0,<4.0a0|>=3.25.2,<4.0a0|>=3.25.3,<4.0a0|>=3.26.0,<4.0a0|>=3.27.2,<4.0a0|>=3.29.0,<4.0a0|>=3.30.0,<4.0a0|>=3.30.1,<4.0a0|>=3.31.1,<4.0a0|>=3.32.3,<4.0a0|>=3.33.0,<4.0a0|>=3.36.0,<4.0a0|>=3.35.4,<4.0a0'] pillow -> python[version='>=3.8,<3.9.0a0'] -> sqlite[version='>=3.20.1,<4.0a0|>=3.22.0,<4.0a0|>=3.23.1,<4.0a0|>=3.24.0,<4.0a0|>=3.25.2,<4.0a0|>=3.26.0,<4.0a0|>=3.29.0,<4.0a0|>=3.30.0,<4.0a0|>=3.30.1,<4.0a0|>=3.31.1,<4.0a0|>=3.32.3,<4.0a0|>=3.33.0,<4.0a0|>=3.36.0,<4.0a0|>=3.35.4,<4.0a0|>=3.27.2,<4.0a0|>=3.25.3,<4.0a0'] wheel -> python -> sqlite[version='>=3.20.1,<4.0a0|>=3.22.0,<4.0a0|>=3.23.1,<4.0a0|>=3.24.0,<4.0a0|>=3.25.2,<4.0a0|>=3.25.3,<4.0a0|>=3.26.0,<4.0a0|>=3.27.2,<4.0a0|>=3.29.0,<4.0a0|>=3.30.0,<4.0a0|>=3.30.1,<4.0a0|>=3.31.1,<4.0a0|>=3.32.3,<4.0a0|>=3.33.0,<4.0a0|>=3.36.0,<4.0a0|>=3.35.4,<4.0a0'] olefile -> python[version='>=3.5,<3.6.0a0'] -> sqlite[version='>=3.20.1,<4.0a0|>=3.22.0,<4.0a0|>=3.23.1,<4.0a0|>=3.24.0,<4.0a0|>=3.35.4,<4.0a0|>=3.33.0,<4.0a0|>=3.31.1,<4.0a0|>=3.30.1,<4.0a0|>=3.29.0,<4.0a0|>=3.26.0,<4.0a0|>=3.25.2,<4.0a0|>=3.30.0,<4.0a0|>=3.27.2,<4.0a0|>=3.25.3,<4.0a0|>=3.36.0,<4.0a0|>=3.32.3,<4.0a0'] pytz -> python -> sqlite[version='>=3.20.1,<4.0a0|>=3.22.0,<4.0a0|>=3.23.1,<4.0a0|>=3.24.0,<4.0a0|>=3.25.2,<4.0a0|>=3.25.3,<4.0a0|>=3.26.0,<4.0a0|>=3.27.2,<4.0a0|>=3.29.0,<4.0a0|>=3.30.0,<4.0a0|>=3.30.1,<4.0a0|>=3.31.1,<4.0a0|>=3.32.3,<4.0a0|>=3.33.0,<4.0a0|>=3.36.0,<4.0a0|>=3.35.4,<4.0a0'] pyqt -> python[version='>=3.8,<3.9.0a0'] -> sqlite[version='>=3.20.1,<4.0a0|>=3.22.0,<4.0a0|>=3.23.1,<4.0a0|>=3.24.0,<4.0a0|>=3.25.3,<4.0a0|>=3.30.0,<4.0a0|>=3.30.1,<4.0a0|>=3.31.1,<4.0a0|>=3.32.3,<4.0a0|>=3.33.0,<4.0a0|>=3.36.0,<4.0a0|>=3.35.4,<4.0a0|>=3.29.0,<4.0a0|>=3.26.0,<4.0a0|>=3.25.2,<4.0a0|>=3.27.2,<4.0a0'] tornado -> python[version='>=3.6,<3.7.0a0'] -> sqlite[version='>=3.20.1,<4.0a0|>=3.22.0,<4.0a0|>=3.23.1,<4.0a0|>=3.24.0,<4.0a0|>=3.25.2,<4.0a0|>=3.26.0,<4.0a0|>=3.29.0,<4.0a0|>=3.30.1,<4.0a0|>=3.31.1,<4.0a0|>=3.33.0,<4.0a0|>=3.35.4,<4.0a0|>=3.32.3,<4.0a0|>=3.30.0,<4.0a0|>=3.36.0,<4.0a0|>=3.27.2,<4.0a0|>=3.25.3,<4.0a0'] scipy -> python[version='>=3.6,<3.7.0a0'] -> sqlite[version='>=3.20.1,<4.0a0|>=3.22.0,<4.0a0|>=3.23.1,<4.0a0|>=3.24.0,<4.0a0|>=3.25.2,<4.0a0|>=3.26.0,<4.0a0|>=3.29.0,<4.0a0|>=3.30.1,<4.0a0|>=3.31.1,<4.0a0|>=3.33.0,<4.0a0|>=3.35.4,<4.0a0|>=3.27.2,<4.0a0|>=3.25.3,<4.0a0|>=3.36.0,<4.0a0|>=3.32.3,<4.0a0|>=3.30.0,<4.0a0'] pip -> python[version='>=3.8,<3.9.0a0'] -> sqlite[version='>=3.20.1,<4.0a0|>=3.22.0,<4.0a0|>=3.23.1,<4.0a0|>=3.24.0,<4.0a0|>=3.25.2,<4.0a0|>=3.25.3,<4.0a0|>=3.26.0,<4.0a0|>=3.27.2,<4.0a0|>=3.29.0,<4.0a0|>=3.30.0,<4.0a0|>=3.30.1,<4.0a0|>=3.31.1,<4.0a0|>=3.32.3,<4.0a0|>=3.33.0,<4.0a0|>=3.36.0,<4.0a0|>=3.35.4,<4.0a0'] setuptools -> python[version='>=3.6,<3.7.0a0'] -> sqlite[version='>=3.20.1,<4.0a0|>=3.22.0,<4.0a0|>=3.23.1,<4.0a0|>=3.24.0,<4.0a0|>=3.25.2,<4.0a0|>=3.26.0,<4.0a0|>=3.29.0,<4.0a0|>=3.30.1,<4.0a0|>=3.31.1,<4.0a0|>=3.33.0,<4.0a0|>=3.35.4,<4.0a0|>=3.32.3,<4.0a0|>=3.30.0,<4.0a0|>=3.36.0,<4.0a0|>=3.27.2,<4.0a0|>=3.25.3,<4.0a0'] certifi -> python[version='>=3.6,<3.7.0a0'] -> sqlite[version='>=3.20.1,<4.0a0|>=3.22.0,<4.0a0|>=3.23.1,<4.0a0|>=3.24.0,<4.0a0|>=3.25.2,<4.0a0|>=3.26.0,<4.0a0|>=3.29.0,<4.0a0|>=3.30.1,<4.0a0|>=3.31.1,<4.0a0|>=3.33.0,<4.0a0|>=3.35.4,<4.0a0|>=3.32.3,<4.0a0|>=3.30.0,<4.0a0|>=3.36.0,<4.0a0|>=3.27.2,<4.0a0|>=3.25.3,<4.0a0']

Package openssl conflicts for: numpy -> python[version='>=3.7,<3.8.0a0'] -> openssl[version='1.0.|>=1.0.2m,<1.0.3a|>=1.0.2n,<1.0.3a|>=1.0.2o,<1.0.3a|>=1.0.2p,<1.0.3a|>=1.1.1,<1.1.2.0a0|>=1.1.1a,<1.1.2a|>=1.1.1b,<1.1.2a|>=1.1.1c,<1.1.2a|>=1.1.1d,<1.1.2a|>=1.1.1e,<1.1.2a|>=1.1.1g,<1.1.2a|>=1.1.1k,<1.1.2a|>=1.1.1j,<1.1.2a|>=1.0.2l,<1.0.3a|>=1.1.1i,<1.1.2a|>=1.1.1h,<1.1.2a'] olefile -> python[version='>=3.5,<3.6.0a0'] -> openssl[version='1.0.|>=1.0.2m,<1.0.3a|>=1.0.2n,<1.0.3a|>=1.0.2o,<1.0.3a|>=1.0.2p,<1.0.3a|>=1.0.2l,<1.0.3a|>=1.1.1k,<1.1.2a|>=1.1.1g,<1.1.2a|>=1.1.1e,<1.1.2a|>=1.1.1d,<1.1.2a|>=1.1.1c,<1.1.2a|>=1.1.1a,<1.1.2a|>=1.1.1,<1.1.2.0a0|>=1.1.1j,<1.1.2a|>=1.1.1b,<1.1.2a|>=1.1.1i,<1.1.2a|>=1.1.1h,<1.1.2a'] ambertools=21 -> python[version='>=3.9,<3.10.0a0'] -> openssl[version='>=1.1.1h,<1.1.2a|>=1.1.1i,<1.1.2a|>=1.1.1j,<1.1.2a|>=1.1.1k,<1.1.2a'] mpi4py -> python[version='>=3.7,<3.8.0a0'] -> openssl[version='1.0.|>=1.0.2m,<1.0.3a|>=1.0.2n,<1.0.3a|>=1.0.2o,<1.0.3a|>=1.0.2p,<1.0.3a|>=1.1.1,<1.1.2.0a0|>=1.1.1a,<1.1.2a|>=1.1.1b,<1.1.2a|>=1.1.1c,<1.1.2a|>=1.1.1d,<1.1.2a|>=1.1.1e,<1.1.2a|>=1.1.1g,<1.1.2a|>=1.1.1k,<1.1.2a|>=1.1.1j,<1.1.2a|>=1.0.2l,<1.0.3a|>=1.1.1i,<1.1.2a|>=1.1.1h,<1.1.2a'] certifi -> python[version='>=3.6,<3.7.0a0'] -> openssl[version='1.0.|>=1.0.2m,<1.0.3a|>=1.0.2n,<1.0.3a|>=1.0.2o,<1.0.3a|>=1.0.2p,<1.0.3a|>=1.1.1,<1.1.2.0a0|>=1.1.1a,<1.1.2a|>=1.1.1c,<1.1.2a|>=1.1.1d,<1.1.2a|>=1.1.1e,<1.1.2a|>=1.1.1g,<1.1.2a|>=1.0.2l,<1.0.3a|>=1.1.1k,<1.1.2a|>=1.1.1j,<1.1.2a|>=1.1.1b,<1.1.2a|>=1.1.1i,<1.1.2a|>=1.1.1h,<1.1.2a'] six -> python -> openssl[version='1.0.|>=1.0.2m,<1.0.3a|>=1.0.2n,<1.0.3a|>=1.0.2o,<1.0.3a|>=1.0.2p,<1.0.3a|>=1.1.1,<1.1.2.0a0|>=1.1.1a,<1.1.2a|>=1.1.1b,<1.1.2a|>=1.1.1c,<1.1.2a|>=1.1.1d,<1.1.2a|>=1.1.1e,<1.1.2a|>=1.1.1g,<1.1.2a|>=1.0.2l,<1.0.3a|>=1.1.1k,<1.1.2a|>=1.1.1j,<1.1.2a|>=1.1.1i,<1.1.2a|>=1.1.1h,<1.1.2a'] krb5 -> openssl[version='1.0.|>=1.0.2l,<1.0.3a|>=1.0.2m,<1.0.3a|>=1.0.2n,<1.0.3a|>=1.0.2o,<1.0.3a|>=1.1.1,<1.1.2.0a0|>=1.1.1d,<1.1.2a|>=1.1.1g,<1.1.2a|>=1.1.1k,<1.1.2a|>=1.1.1j,<1.1.2a|>=1.1.1a,<1.1.2a'] curl -> krb5[version='>=1.18.2,<1.19.0a0'] -> openssl[version='>=1.0.2n,<1.0.3a|>=1.0.2o,<1.0.3a|>=1.1.1,<1.1.2.0a0|>=1.1.1b,<1.1.2a|>=1.1.1d,<1.1.2a|>=1.1.1g,<1.1.2a|>=1.1.1j,<1.1.2a|>=1.1.1a,<1.1.2a|>=1.1.1c,<1.1.2a|>=1.1.1k,<1.1.2a'] matplotlib-base -> python[version='>=3.8,<3.9.0a0'] -> openssl[version='1.0.|>=1.0.2m,<1.0.3a|>=1.0.2n,<1.0.3a|>=1.0.2o,<1.0.3a|>=1.0.2p,<1.0.3a|>=1.1.1,<1.1.2.0a0|>=1.1.1a,<1.1.2a|>=1.1.1b,<1.1.2a|>=1.1.1c,<1.1.2a|>=1.1.1d,<1.1.2a|>=1.1.1e,<1.1.2a|>=1.1.1g,<1.1.2a|>=1.1.1k,<1.1.2a|>=1.1.1j,<1.1.2a|>=1.0.2l,<1.0.3a|>=1.1.1i,<1.1.2a|>=1.1.1h,<1.1.2a'] hdf5 -> openssl[version='>=1.1.1i,<1.1.2a'] libzip -> openssl[version='>=1.1.1k,<1.1.2a'] pyqt -> python[version='>=3.8,<3.9.0a0'] -> openssl[version='1.0.|1.1.|>=1.1.1d,<1.1.2a|>=1.1.1e,<1.1.2a|>=1.1.1g,<1.1.2a|>=1.1.1k,<1.1.2a|>=1.1.1j,<1.1.2a|>=1.1.1c,<1.1.2a|>=1.1.1a,<1.1.2a|>=1.1.1,<1.1.2.0a0|>=1.0.2p,<1.0.3a|>=1.0.2o,<1.0.3a|>=1.0.2n,<1.0.3a|>=1.0.2m,<1.0.3a|>=1.0.2l,<1.0.3a|>=1.1.1b,<1.1.2a|>=1.1.1i,<1.1.2a|>=1.1.1h,<1.1.2a'] pillow -> python[version='>=3.8,<3.9.0a0'] -> openssl[version='1.0.|>=1.0.2m,<1.0.3a|>=1.0.2n,<1.0.3a|>=1.0.2o,<1.0.3a|>=1.0.2p,<1.0.3a|>=1.1.1,<1.1.2.0a0|>=1.1.1a,<1.1.2a|>=1.1.1c,<1.1.2a|>=1.1.1d,<1.1.2a|>=1.1.1e,<1.1.2a|>=1.1.1g,<1.1.2a|>=1.1.1k,<1.1.2a|>=1.1.1j,<1.1.2a|>=1.0.2l,<1.0.3a|>=1.1.1b,<1.1.2a|>=1.1.1i,<1.1.2a|>=1.1.1h,<1.1.2a'] scipy -> python[version='>=3.6,<3.7.0a0'] -> openssl[version='1.0.|>=1.0.2m,<1.0.3a|>=1.0.2n,<1.0.3a|>=1.0.2o,<1.0.3a|>=1.0.2p,<1.0.3a|>=1.1.1,<1.1.2.0a0|>=1.1.1a,<1.1.2a|>=1.1.1c,<1.1.2a|>=1.1.1d,<1.1.2a|>=1.1.1e,<1.1.2a|>=1.1.1g,<1.1.2a|>=1.0.2l,<1.0.3a|>=1.1.1k,<1.1.2a|>=1.1.1j,<1.1.2a|>=1.1.1b,<1.1.2a|>=1.1.1i,<1.1.2a|>=1.1.1h,<1.1.2a'] libnetcdf -> curl -> openssl[version='1.0.|>=1.0.2m,<1.0.3a|>=1.1.1g,<1.1.2a|>=1.1.1d,<1.1.2a|>=1.1.1k,<1.1.2a|>=1.1.1c,<1.1.2a|>=1.1.1b,<1.1.2a|>=1.1.1a,<1.1.2a|>=1.1.1,<1.1.2.0a0|>=1.0.2p,<1.0.3a|>=1.0.2o,<1.0.3a|>=1.1.1i,<1.1.2a'] hdf5 -> libcurl[version='>=7.71.1,<8.0a0'] -> openssl[version='>=1.1.1g,<1.1.2a|>=1.1.1k,<1.1.2a'] parmed -> python[version='>=3.9,<3.10.0a0'] -> openssl[version='>=1.1.1h,<1.1.2a|>=1.1.1i,<1.1.2a|>=1.1.1j,<1.1.2a|>=1.1.1k,<1.1.2a'] libssh2 -> openssl[version='>=1.0.2m,<1.0.3a|>=1.0.2n,<1.0.3a|>=1.1.1,<1.1.2.0a0|>=1.1.1b,<1.1.2a|>=1.1.1d,<1.1.2a|>=1.1.1j,<1.1.2a|>=1.1.1a,<1.1.2a'] libcurl -> libssh2[version='>=1.9.0,<2.0a0'] -> openssl[version='>=1.0.2m,<1.0.3a|>=1.1.1j,<1.1.2a|>=1.1.1h,<1.1.2a|>=1.1.1i,<1.1.2a'] netcdf-fortran -> hdf5=[build=nompi_] -> openssl[version='>=1.1.1i,<1.1.2a'] python=3.9 -> openssl[version='>=1.1.1h,<1.1.2a|>=1.1.1i,<1.1.2a|>=1.1.1j,<1.1.2a|>=1.1.1k,<1.1.2a'] libcurl -> openssl[version='>=1.0.2n,<1.0.3a|>=1.0.2o,<1.0.3a|>=1.0.2p,<1.0.3a|>=1.1.1,<1.1.2.0a0|>=1.1.1a,<1.1.2a|>=1.1.1b,<1.1.2a|>=1.1.1c,<1.1.2a|>=1.1.1d,<1.1.2a|>=1.1.1g,<1.1.2a|>=1.1.1k,<1.1.2a'] curl -> openssl[version='1.0.|>=1.0.2m,<1.0.3a'] cython -> python[version='>=3.6,<3.7.0a0'] -> openssl[version='1.0.|>=1.0.2m,<1.0.3a|>=1.0.2n,<1.0.3a|>=1.0.2o,<1.0.3a|>=1.0.2p,<1.0.3a|>=1.1.1,<1.1.2.0a0|>=1.1.1a,<1.1.2a|>=1.1.1c,<1.1.2a|>=1.1.1d,<1.1.2a|>=1.1.1e,<1.1.2a|>=1.1.1g,<1.1.2a|>=1.0.2l,<1.0.3a|>=1.1.1k,<1.1.2a|>=1.1.1j,<1.1.2a|>=1.1.1b,<1.1.2a|>=1.1.1i,<1.1.2a|>=1.1.1h,<1.1.2a'] cycler -> python[version='>=3.8,<3.9.0a0'] -> openssl[version='1.0.|>=1.0.2m,<1.0.3a|>=1.0.2n,<1.0.3a|>=1.0.2o,<1.0.3a|>=1.0.2p,<1.0.3a|>=1.1.1,<1.1.2.0a0|>=1.1.1a,<1.1.2a|>=1.1.1b,<1.1.2a|>=1.1.1c,<1.1.2a|>=1.1.1d,<1.1.2a|>=1.1.1e,<1.1.2a|>=1.1.1g,<1.1.2a|>=1.1.1k,<1.1.2a|>=1.1.1j,<1.1.2a|>=1.0.2l,<1.0.3a|>=1.1.1i,<1.1.2a|>=1.1.1h,<1.1.2a'] setuptools -> python[version='>=3.6,<3.7.0a0'] -> openssl[version='1.0.|>=1.0.2m,<1.0.3a|>=1.0.2n,<1.0.3a|>=1.0.2o,<1.0.3a|>=1.0.2p,<1.0.3a|>=1.1.1,<1.1.2.0a0|>=1.1.1a,<1.1.2a|>=1.1.1c,<1.1.2a|>=1.1.1d,<1.1.2a|>=1.1.1e,<1.1.2a|>=1.1.1g,<1.1.2a|>=1.0.2l,<1.0.3a|>=1.1.1k,<1.1.2a|>=1.1.1j,<1.1.2a|>=1.1.1b,<1.1.2a|>=1.1.1i,<1.1.2a|>=1.1.1h,<1.1.2a'] kiwisolver -> python[version='>=3.8,<3.9.0a0'] -> openssl[version='1.0.|>=1.0.2m,<1.0.3a|>=1.0.2n,<1.0.3a|>=1.0.2o,<1.0.3a|>=1.0.2p,<1.0.3a|>=1.1.1,<1.1.2.0a0|>=1.1.1a,<1.1.2a|>=1.1.1c,<1.1.2a|>=1.1.1d,<1.1.2a|>=1.1.1e,<1.1.2a|>=1.1.1g,<1.1.2a|>=1.1.1k,<1.1.2a|>=1.1.1j,<1.1.2a|>=1.0.2l,<1.0.3a|>=1.1.1b,<1.1.2a|>=1.1.1i,<1.1.2a|>=1.1.1h,<1.1.2a'] pytz -> python -> openssl[version='1.0.|>=1.0.2m,<1.0.3a|>=1.0.2n,<1.0.3a|>=1.0.2o,<1.0.3a|>=1.0.2p,<1.0.3a|>=1.1.1,<1.1.2.0a0|>=1.1.1a,<1.1.2a|>=1.1.1b,<1.1.2a|>=1.1.1c,<1.1.2a|>=1.1.1d,<1.1.2a|>=1.1.1e,<1.1.2a|>=1.1.1g,<1.1.2a|>=1.0.2l,<1.0.3a|>=1.1.1k,<1.1.2a|>=1.1.1j,<1.1.2a|>=1.1.1i,<1.1.2a|>=1.1.1h,<1.1.2a'] pandas -> python[version='>=3.6,<3.7.0a0'] -> openssl[version='1.0.|>=1.0.2m,<1.0.3a|>=1.0.2n,<1.0.3a|>=1.0.2o,<1.0.3a|>=1.0.2p,<1.0.3a|>=1.1.1,<1.1.2.0a0|>=1.1.1a,<1.1.2a|>=1.1.1c,<1.1.2a|>=1.1.1d,<1.1.2a|>=1.1.1e,<1.1.2a|>=1.1.1g,<1.1.2a|>=1.0.2l,<1.0.3a|>=1.1.1k,<1.1.2a|>=1.1.1j,<1.1.2a|>=1.1.1b,<1.1.2a|>=1.1.1i,<1.1.2a|>=1.1.1h,<1.1.2a'] libnghttp2 -> openssl[version='>=1.1.1h,<1.1.2a|>=1.1.1i,<1.1.2a'] pyparsing -> python -> openssl[version='1.0.|>=1.0.2m,<1.0.3a|>=1.0.2n,<1.0.3a|>=1.0.2o,<1.0.3a|>=1.0.2p,<1.0.3a|>=1.1.1,<1.1.2.0a0|>=1.1.1a,<1.1.2a|>=1.1.1b,<1.1.2a|>=1.1.1c,<1.1.2a|>=1.1.1d,<1.1.2a|>=1.1.1e,<1.1.2a|>=1.1.1g,<1.1.2a|>=1.0.2l,<1.0.3a|>=1.1.1k,<1.1.2a|>=1.1.1j,<1.1.2a|>=1.1.1i,<1.1.2a|>=1.1.1h,<1.1.2a'] tornado -> python[version='>=3.6,<3.7.0a0'] -> openssl[version='1.0.|>=1.0.2m,<1.0.3a|>=1.0.2n,<1.0.3a|>=1.0.2o,<1.0.3a|>=1.0.2p,<1.0.3a|>=1.1.1,<1.1.2.0a0|>=1.1.1a,<1.1.2a|>=1.1.1c,<1.1.2a|>=1.1.1d,<1.1.2a|>=1.1.1e,<1.1.2a|>=1.1.1g,<1.1.2a|>=1.0.2l,<1.0.3a|>=1.1.1k,<1.1.2a|>=1.1.1j,<1.1.2a|>=1.1.1b,<1.1.2a|>=1.1.1i,<1.1.2a|>=1.1.1h,<1.1.2a'] python_abi -> python=3.9 -> openssl[version='>=1.1.1h,<1.1.2a|>=1.1.1i,<1.1.2a|>=1.1.1j,<1.1.2a|>=1.1.1k,<1.1.2a'] wheel -> python -> openssl[version='1.0.|>=1.0.2m,<1.0.3a|>=1.0.2n,<1.0.3a|>=1.0.2o,<1.0.3a|>=1.0.2p,<1.0.3a|>=1.1.1,<1.1.2.0a0|>=1.1.1a,<1.1.2a|>=1.1.1b,<1.1.2a|>=1.1.1c,<1.1.2a|>=1.1.1d,<1.1.2a|>=1.1.1e,<1.1.2a|>=1.1.1g,<1.1.2a|>=1.0.2l,<1.0.3a|>=1.1.1k,<1.1.2a|>=1.1.1j,<1.1.2a|>=1.1.1i,<1.1.2a|>=1.1.1h,<1.1.2a'] pip -> python[version='>=3.8,<3.9.0a0'] -> openssl[version='1.0.|>=1.0.2m,<1.0.3a|>=1.0.2n,<1.0.3a|>=1.0.2o,<1.0.3a|>=1.0.2p,<1.0.3a|>=1.1.1,<1.1.2.0a0|>=1.1.1a,<1.1.2a|>=1.1.1b,<1.1.2a|>=1.1.1c,<1.1.2a|>=1.1.1d,<1.1.2a|>=1.1.1e,<1.1.2a|>=1.1.1g,<1.1.2a|>=1.1.1k,<1.1.2a|>=1.1.1j,<1.1.2a|>=1.0.2l,<1.0.3a|>=1.1.1i,<1.1.2a|>=1.1.1h,<1.1.2a'] python-dateutil -> python -> openssl[version='1.0.*|>=1.0.2m,<1.0.3a|>=1.0.2n,<1.0.3a|>=1.0.2o,<1.0.3a|>=1.0.2p,<1.0.3a|>=1.1.1,<1.1.2.0a0|>=1.1.1a,<1.1.2a|>=1.1.1b,<1.1.2a|>=1.1.1c,<1.1.2a|>=1.1.1d,<1.1.2a|>=1.1.1e,<1.1.2a|>=1.1.1g,<1.1.2a|>=1.0.2l,<1.0.3a|>=1.1.1k,<1.1.2a|>=1.1.1j,<1.1.2a|>=1.1.1i,<1.1.2a|>=1.1.1h,<1.1.2a']

Package xz conflicts for: matplotlib-base -> python[version='>=3.8,<3.9.0a0'] -> xz[version='>=5.2.3,<6.0a0|>=5.2.4,<6.0a0|>=5.2.5,<6.0a0|>=5.2.5,<5.3.0a0'] zstd -> xz[version='>=5.2.4,<6.0a0|>=5.2.5,<6.0a0|>=5.2.5,<5.3.0a0'] cython -> python[version='>=3.6,<3.7.0a0'] -> xz[version='>=5.2.3,<6.0a0|>=5.2.4,<6.0a0|>=5.2.5,<6.0a0|>=5.2.5,<5.3.0a0'] boost-cpp -> xz[version='>=5.2.5,<5.3.0a0'] scipy -> python[version='>=3.6,<3.7.0a0'] -> xz[version='>=5.2.3,<6.0a0|>=5.2.4,<6.0a0|>=5.2.5,<6.0a0|>=5.2.5,<5.3.0a0'] pandas -> python[version='>=3.6,<3.7.0a0'] -> xz[version='>=5.2.3,<6.0a0|>=5.2.4,<6.0a0|>=5.2.5,<6.0a0|>=5.2.5,<5.3.0a0'] pillow -> libtiff[version='>=4.1.0,<5.0a0'] -> xz[version='>=5.2.3,<6.0a0|>=5.2.4,<6.0a0|>=5.2.5,<6.0a0|>=5.2.5,<5.3.0a0'] pyparsing -> python -> xz[version='>=5.2.3,<6.0a0|>=5.2.4,<6.0a0|>=5.2.5,<6.0a0|>=5.2.5,<5.3.0a0'] openjpeg -> libtiff[version='>=4.0.9,<5.0a0'] -> xz[version='>=5.2.3,<6.0a0|>=5.2.4,<6.0a0|>=5.2.5,<6.0a0|>=5.2.5,<5.3.0a0'] boost-cpp -> libboost==1.73.0=hf484d3e_11 -> xz[version='>=5.2.4,<6.0a0|>=5.2.5,<6.0a0'] cycler -> python[version='>=3.8,<3.9.0a0'] -> xz[version='>=5.2.3,<6.0a0|>=5.2.4,<6.0a0|>=5.2.5,<6.0a0|>=5.2.5,<5.3.0a0'] olefile -> python[version='>=3.5,<3.6.0a0'] -> xz[version='>=5.2.3,<6.0a0|>=5.2.4,<6.0a0|>=5.2.5,<6.0a0|>=5.2.5,<5.3.0a0'] ambertools=21 -> boost-cpp[version='>=1.74.0,<1.74.1.0a0'] -> xz[version='>=5.2.5,<5.3.0a0|>=5.2.5,<6.0a0'] python=3.9 -> xz[version='>=5.2.5,<5.3.0a0|>=5.2.5,<6.0a0'] libtiff -> xz[version='>=5.2.3,<6.0a0|>=5.2.4,<6.0a0|>=5.2.5,<6.0a0|>=5.2.5,<5.3.0a0'] python_abi -> python=3.9 -> xz[version='>=5.2.5,<5.3.0a0|>=5.2.5,<6.0a0'] pytz -> python -> xz[version='>=5.2.3,<6.0a0|>=5.2.4,<6.0a0|>=5.2.5,<6.0a0|>=5.2.5,<5.3.0a0'] python-dateutil -> python -> xz[version='>=5.2.3,<6.0a0|>=5.2.4,<6.0a0|>=5.2.5,<6.0a0|>=5.2.5,<5.3.0a0'] tornado -> python[version='>=3.6,<3.7.0a0'] -> xz[version='>=5.2.3,<6.0a0|>=5.2.4,<6.0a0|>=5.2.5,<6.0a0|>=5.2.5,<5.3.0a0'] pyqt -> python[version='>=3.8,<3.9.0a0'] -> xz[version='>=5.2.3,<6.0a0|>=5.2.4,<6.0a0|>=5.2.5,<6.0a0|>=5.2.5,<5.3.0a0'] pip -> python[version='>=3.8,<3.9.0a0'] -> xz[version='>=5.2.3,<6.0a0|>=5.2.4,<6.0a0|>=5.2.5,<6.0a0|>=5.2.5,<5.3.0a0'] numpy -> python[version='>=3.7,<3.8.0a0'] -> xz[version='>=5.2.3,<6.0a0|>=5.2.4,<6.0a0|>=5.2.5,<6.0a0|>=5.2.5,<5.3.0a0'] six -> python -> xz[version='>=5.2.3,<6.0a0|>=5.2.4,<6.0a0|>=5.2.5,<6.0a0|>=5.2.5,<5.3.0a0'] mpi4py -> python[version='>=3.7,<3.8.0a0'] -> xz[version='>=5.2.3,<6.0a0|>=5.2.4,<6.0a0|>=5.2.5,<6.0a0|>=5.2.5,<5.3.0a0'] setuptools -> python[version='>=3.6,<3.7.0a0'] -> xz[version='>=5.2.3,<6.0a0|>=5.2.4,<6.0a0|>=5.2.5,<6.0a0|>=5.2.5,<5.3.0a0'] parmed -> python[version='>=3.9,<3.10.0a0'] -> xz[version='>=5.2.5,<5.3.0a0|>=5.2.5,<6.0a0'] wheel -> python -> xz[version='>=5.2.3,<6.0a0|>=5.2.4,<6.0a0|>=5.2.5,<6.0a0|>=5.2.5,<5.3.0a0'] kiwisolver -> python[version='>=3.8,<3.9.0a0'] -> xz[version='>=5.2.3,<6.0a0|>=5.2.4,<6.0a0|>=5.2.5,<6.0a0|>=5.2.5,<5.3.0a0'] lcms2 -> libtiff[version='>=4.1.0,<5.0a0'] -> xz[version='>=5.2.4,<6.0a0|>=5.2.5,<6.0a0|>=5.2.5,<5.3.0a0'] certifi -> python[version='>=3.6,<3.7.0a0'] -> xz[version='>=5.2.3,<6.0a0|>=5.2.4,<6.0a0|>=5.2.5,<6.0a0|>=5.2.5,<5.3.0a0']

Package libstdcxx-ng conflicts for: matplotlib-base -> libstdcxx-ng[version='>=7.3.0|>=9.4.0|>=9.3.0'] certifi -> python[version='>=3.6,<3.7.0a0'] -> libstdcxx-ng[version='7.2.0.|>=7.2.0|>=7.3.0|>=7.5.0'] python=3.9 -> libstdcxx-ng[version='>=7.3.0|>=7.5.0'] mpich -> libstdcxx-ng[version='>=7.3.0|>=9.3.0'] lerc -> libstdcxx-ng[version='>=7.3.0|>=9.3.0'] six -> python -> libstdcxx-ng[version='7.2.0.|>=7.2.0|>=7.3.0|>=7.5.0'] parmed -> libstdcxx-ng[version='>=9.3.0'] pillow -> libtiff[version='>=4.1.0,<5.0a0'] -> libstdcxx-ng[version='7.2.0.|>=7.2.0|>=7.3.0|>=9.3.0|>=7.5.0'] icu -> libstdcxx-ng[version='7.2.0.|>=7.3.0|>=7.2.0|>=7.5.0'] boost-cpp -> libstdcxx-ng[version='>=9.3.0'] wheel -> python -> libstdcxx-ng[version='7.2.0.|>=7.2.0|>=7.3.0|>=7.5.0'] openjpeg -> libtiff[version='>=4.0.9,<5.0a0'] -> libstdcxx-ng[version='>=7.3.0'] parmed -> pandas -> libstdcxx-ng[version='7.2.0.|>=7.2.0|>=7.3.0|>=7.5.0|>=9.4.0'] lcms2 -> libtiff[version='>=4.1.0,<5.0a0'] -> libstdcxx-ng[version='>=7.3.0|>=9.3.0'] ambertools=21 -> libstdcxx-ng[version='>=9.4.0'] pyqt -> python[version='>=3.8,<3.9.0a0'] -> libstdcxx-ng[version='7.2.0.|>=7.5.0'] openjpeg -> libstdcxx-ng[version='7.2.0.|>=7.2.0|>=9.3.0'] pandas -> libstdcxx-ng[version='7.2.0.|>=7.2.0|>=7.3.0|>=7.5.0|>=9.4.0'] pyparsing -> python -> libstdcxx-ng[version='7.2.0.|>=7.2.0|>=7.3.0|>=7.5.0'] libcurl -> krb5[version='>=1.17.1,<1.18.0a0'] -> libstdcxx-ng[version='>=7.2.0|>=7.3.0|>=9.3.0'] zstd -> libstdcxx-ng[version='>=7.3.0|>=9.3.0'] ncurses -> libstdcxx-ng[version='7.2.0.|>=7.2.0|>=7.3.0'] arpack -> libstdcxx-ng[version='>=9.3.0'] zstd -> lz4-c[version='>=1.9.2,<1.10.0a0'] -> libstdcxx-ng[version='>=7.5.0'] cycler -> python[version='>=3.8,<3.9.0a0'] -> libstdcxx-ng[version='7.2.0.|>=7.2.0|>=7.3.0|>=7.5.0'] kiwisolver -> python[version='>=3.8,<3.9.0a0'] -> libstdcxx-ng[version='>=7.5.0'] kiwisolver -> libstdcxx-ng[version='7.2.0.|>=7.2.0|>=7.3.0|>=9.3.0'] curl -> krb5[version='>=1.17.1,<1.18.0a0'] -> libstdcxx-ng[version='>=7.2.0|>=7.3.0|>=9.3.0'] hdf4 -> libstdcxx-ng[version='7.2.0.|>=9.3.0|>=7.2.0'] netcdf-fortran -> hdf5=[build=nompi_] -> libstdcxx-ng[version='>=7.3.0|>=9.3.0'] hdf5 -> libstdcxx-ng[version='7.2.0.|>=7.2.0|>=7.3.0|>=9.3.0'] sqlite -> ncurses[version='>=6.2,<7.0a0'] -> libstdcxx-ng[version='>=7.3.0'] cython -> python[version='>=3.6,<3.7.0a0'] -> libstdcxx-ng=7.2.0 readline -> ncurses[version='>=6.1,<7.0a0'] -> libstdcxx-ng[version='7.2.0.|>=7.2.0|>=7.3.0'] libtiff -> libstdcxx-ng[version='7.2.0.|>=7.2.0|>=7.3.0|>=9.3.0'] olefile -> python[version='>=3.5,<3.6.0a0'] -> libstdcxx-ng[version='7.2.0.|>=7.2.0|>=7.3.0|>=7.5.0'] lz4-c -> libstdcxx-ng[version='>=7.3.0|>=9.3.0|>=7.5.0'] setuptools -> python[version='>=3.6,<3.7.0a0'] -> libstdcxx-ng[version='7.2.0.|>=7.2.0|>=7.3.0|>=7.5.0'] scipy -> libstdcxx-ng[version='7.2.0.|>=7.2.0|>=7.3.0|>=9.4.0'] ambertools=21 -> arpack[version='>=3.7.0,<3.7.1.0a0'] -> libstdcxx-ng[version='7.2.0.|>=7.2.0|>=7.3.0|>=9.3.0|>=7.5.0'] pytz -> python -> libstdcxx-ng[version='7.2.0.|>=7.2.0|>=7.3.0|>=7.5.0'] cython -> libstdcxx-ng[version='>=7.2.0|>=7.3.0|>=7.5.0|>=9.3.0'] krb5 -> libstdcxx-ng[version='7.2.0.|>=7.2.0|>=7.3.0|>=9.3.0'] libnetcdf -> libstdcxx-ng[version='>=9.3.0'] mpi4py -> openmpi[version='>=4.0,<4.1.0a0'] -> libstdcxx-ng[version='7.2.0.|>=7.2.0|>=7.3.0|>=7.5.0|>=9.3.0'] libnghttp2 -> libstdcxx-ng[version='>=7.3.0|>=9.3.0'] boost-cpp -> libboost==1.73.0=hf484d3e_11 -> libstdcxx-ng[version='7.2.0.|>=7.2.0|>=7.3.0|>=7.5.0'] pip -> python[version='>=3.8,<3.9.0a0'] -> libstdcxx-ng[version='7.2.0.|>=7.2.0|>=7.3.0|>=7.5.0'] libnetcdf -> hdf4[version='>=4.2.13,<4.2.14.0a0'] -> libstdcxx-ng[version='7.2.0.|>=7.2.0|>=7.3.0'] libffi -> libstdcxx-ng[version='7.2.0.|>=7.3.0|>=7.2.0|>=7.5.0'] tornado -> python[version='>=3.6,<3.7.0a0'] -> libstdcxx-ng[version='7.2.0.|>=7.2.0|>=7.3.0|>=7.5.0'] python_abi -> python=3.9 -> libstdcxx-ng[version='>=7.3.0|>=7.5.0'] python-dateutil -> python -> libstdcxx-ng[version='7.2.0.|>=7.2.0|>=7.3.0|>=7.5.0'] scipy -> python[version='>=3.6,<3.7.0a0'] -> libstdcxx-ng[version='>=7.5.0'] libedit -> ncurses[version='>=6.2,<7.0a0'] -> libstdcxx-ng[version='7.2.0.|>=7.2.0|>=7.3.0'] numpy -> python[version='>=3.7,<3.8.0a0'] -> libstdcxx-ng[version='7.2.0.|>=7.2.0|>=7.3.0|>=7.5.0'] matplotlib-base -> kiwisolver -> libstdcxx-ng[version='7.2.0.|>=7.2.0|>=7.5.0'] pyqt -> libstdcxx-ng[version='>=7.2.0|>=7.3.0']

Package tk conflicts for: certifi -> python[version='>=3.6,<3.7.0a0'] -> tk[version='8.6.|>=8.6.10,<8.7.0a0|>=8.6.8,<8.7.0a0|>=8.6.7,<8.7.0a0'] six -> python -> tk[version='8.6.|>=8.6.10,<8.7.0a0|>=8.6.8,<8.7.0a0|>=8.6.7,<8.7.0a0'] pillow -> tk[version='>=8.6.10,<8.7.0a0|>=8.6.8,<8.7.0a0|>=8.6.7,<8.7.0a0'] parmed -> python[version='>=3.9,<3.10.0a0'] -> tk[version='>=8.6.10,<8.7.0a0'] olefile -> python[version='>=3.5,<3.6.0a0'] -> tk[version='8.6.|>=8.6.7,<8.7.0a0|>=8.6.10,<8.7.0a0|>=8.6.8,<8.7.0a0'] curl -> krb5[version='>=1.17.1,<1.18.0a0'] -> tk[version='>=8.6.10,<8.7.0a0|>=8.6.7,<8.7.0a0|>=8.6.8,<8.7.0a0'] matplotlib-base -> tk[version='>=8.6.10,<8.7.0a0|>=8.6.8,<8.7.0a0'] cython -> python[version='>=3.6,<3.7.0a0'] -> tk[version='8.6.|>=8.6.10,<8.7.0a0|>=8.6.8,<8.7.0a0|>=8.6.7,<8.7.0a0'] scipy -> python[version='>=3.6,<3.7.0a0'] -> tk[version='8.6.|>=8.6.10,<8.7.0a0|>=8.6.8,<8.7.0a0|>=8.6.7,<8.7.0a0'] python=3.9 -> tk[version='>=8.6.10,<8.7.0a0'] libcurl -> krb5[version='>=1.17.1,<1.18.0a0'] -> tk[version='>=8.6.10,<8.7.0a0|>=8.6.7,<8.7.0a0|>=8.6.8,<8.7.0a0'] pyparsing -> python -> tk[version='8.6.|>=8.6.10,<8.7.0a0|>=8.6.8,<8.7.0a0|>=8.6.7,<8.7.0a0'] pandas -> python[version='>=3.6,<3.7.0a0'] -> tk[version='8.6.|>=8.6.10,<8.7.0a0|>=8.6.8,<8.7.0a0|>=8.6.7,<8.7.0a0'] krb5 -> tk[version='8.6.|>=8.6.7,<8.7.0a0|>=8.6.8,<8.7.0a0|>=8.6.10,<8.7.0a0'] pyqt -> python[version='>=3.8,<3.9.0a0'] -> tk[version='8.6.|>=8.6.10,<8.7.0a0|>=8.6.8,<8.7.0a0|>=8.6.7,<8.7.0a0'] python_abi -> python=3.9 -> tk[version='>=8.6.10,<8.7.0a0'] cycler -> python[version='>=3.8,<3.9.0a0'] -> tk[version='8.6.|>=8.6.10,<8.7.0a0|>=8.6.8,<8.7.0a0|>=8.6.7,<8.7.0a0'] wheel -> python -> tk[version='8.6.|>=8.6.10,<8.7.0a0|>=8.6.8,<8.7.0a0|>=8.6.7,<8.7.0a0'] matplotlib-base -> python[version='>=3.7,<3.8.0a0'] -> tk[version='8.6.|>=8.6.7,<8.7.0a0'] pytz -> python -> tk[version='8.6.|>=8.6.10,<8.7.0a0|>=8.6.8,<8.7.0a0|>=8.6.7,<8.7.0a0'] python-dateutil -> python -> tk[version='8.6.|>=8.6.10,<8.7.0a0|>=8.6.8,<8.7.0a0|>=8.6.7,<8.7.0a0'] tornado -> python[version='>=3.6,<3.7.0a0'] -> tk[version='8.6.|>=8.6.10,<8.7.0a0|>=8.6.8,<8.7.0a0|>=8.6.7,<8.7.0a0'] pip -> python[version='>=3.8,<3.9.0a0'] -> tk[version='8.6.|>=8.6.10,<8.7.0a0|>=8.6.8,<8.7.0a0|>=8.6.7,<8.7.0a0'] mpi4py -> python[version='>=3.7,<3.8.0a0'] -> tk[version='8.6.|>=8.6.10,<8.7.0a0|>=8.6.8,<8.7.0a0|>=8.6.7,<8.7.0a0'] numpy -> python[version='>=3.7,<3.8.0a0'] -> tk[version='8.6.|>=8.6.10,<8.7.0a0|>=8.6.8,<8.7.0a0|>=8.6.7,<8.7.0a0'] setuptools -> python[version='>=3.6,<3.7.0a0'] -> tk[version='8.6.|>=8.6.10,<8.7.0a0|>=8.6.8,<8.7.0a0|>=8.6.7,<8.7.0a0'] pillow -> python[version='>=3.6,<3.7.0a0'] -> tk=8.6 kiwisolver -> python[version='>=3.8,<3.9.0a0'] -> tk[version='8.6.|>=8.6.10,<8.7.0a0|>=8.6.8,<8.7.0a0|>=8.6.7,<8.7.0a0'] ambertools=21 -> matplotlib-base -> tk[version='>=8.6.10,<8.7.0a0|>=8.6.8,<8.7.0a0']

Package certifi conflicts for: matplotlib-base -> certifi[version='>=2020.06.20'] setuptools -> certifi[version='>=2016.09|>=2016.9.26'] ambertools=21 -> matplotlib-base -> certifi[version='>=2020.06.20'] pip -> setuptools -> certifi[version='>=2016.09|>=2016.9.26'] matplotlib-base -> setuptools -> certifi[version='>=2016.09|>=2016.9.26'] tornado -> certifi wheel -> setuptools -> certifi[version='>=2016.09|>=2016.9.26'] cython -> setuptools -> certifi[version='>=2016.09|>=2016.9.26']

Package liblapack conflicts for: matplotlib-base -> numpy[version='>=1.16.6,<2.0a0'] -> liblapack[version='>=3.8.0,<4.0a0'] parmed -> numpy[version='>=1.14'] -> liblapack[version='>=3.8.0,<4.0a0'] ambertools=21 -> liblapack[version='>=3.8.0,<4.0a0'] scipy -> liblapack[version='>=3.8.0,<4.0a0'] numpy -> liblapack[version='>=3.8.0,<4.0a0'] pandas -> numpy[version='>=1.15.4,<2.0a0'] -> liblapack[version='>=3.8.0,<4.0a0'] arpack -> liblapack[version='>=3.8.0,<4.0a0']

Package libblas conflicts for: numpy -> libblas[version='>=3.8.0,<4.0a0'] pandas -> numpy[version='>=1.15.4,<2.0a0'] -> libblas[version='>=3.8.0,<4.0a0'] numpy -> libcblas[version='>=3.8.0,<4.0a0'] -> libblas==3.9.0=11_linux64_openblas liblapack -> libblas==3.9.0=11_linux64_openblas arpack -> libblas[version='>=3.8.0,<4.0a0'] scipy -> libcblas[version='>=3.8.0,<4.0a0'] -> libblas==3.9.0=11_linux64_openblas matplotlib-base -> numpy[version='>=1.16.6,<2.0a0'] -> libblas[version='>=3.8.0,<4.0a0'] ambertools=21 -> libblas[version='>=3.8.0,<4.0a0'] parmed -> numpy[version='>=1.14'] -> libblas[version='>=3.8.0,<4.0a0'] scipy -> libblas[version='>=3.8.0,<4.0a0'] arpack -> liblapack[version='>=3.8.0,<4.0a0'] -> libblas==3.9.0=11_linux64_openblas ambertools=21 -> liblapack[version='>=3.8.0,<4.0a0'] -> libblas==3.9.0=11_linux64_openblas libcblas -> libblas==3.9.0=11_linux64_openblas

Package libcurl conflicts for: libnetcdf -> libcurl[version='>=7.59.0,<8.0a0|>=7.61.0,<8.0a0|>=7.61.1,<8.0a0|>=7.63.0,<8.0a0|>=7.68.0,<8.0a0|>=7.71.1,<8.0a0'] hdf5 -> libcurl[version='>=7.71.1,<8.0a0'] curl -> libcurl[version='7.57.0|7.58.0|7.59.0|7.60.0|7.61.0|7.61.1|7.62.0|7.63.0|7.63.0|7.64.0|7.64.1|7.65.2|7.65.3|7.67.0|7.68.0|7.69.1|7.71.0|7.71.1|7.78.0|7.78.0|7.71.1',build='h1ad7b7a_0|h1ad7b7a_0|h1ad7b7a_0|h20c2e04_0|h20c2e04_0|h20c2e04_1000|h20c2e04_2|h20c2e04_0|h20c2e04_0|h20c2e04_0|h20c2e04_0|h20c2e04_0|h20c2e04_0|h20c2e04_1|h20c2e04_0|h20c2e04_0|h1ad7b7a_0|h1ad7b7a_0|h0b77cf5_0|h2574ce0_0|h303737a_2'] libnetcdf -> curl -> libcurl[version='7.57.0|7.58.0|7.59.0|7.60.0|7.61.0|7.61.1|7.62.0|7.63.0|7.63.0|7.64.0|7.64.1|7.65.2|7.65.3|7.67.0|7.68.0|7.69.1|7.71.0|7.71.1|7.78.0|7.78.0|7.71.1',build='h1ad7b7a_0|h1ad7b7a_0|h1ad7b7a_0|h20c2e04_0|h20c2e04_0|h20c2e04_1000|h20c2e04_2|h20c2e04_0|h20c2e04_0|h20c2e04_0|h20c2e04_0|h20c2e04_0|h20c2e04_0|h20c2e04_1|h20c2e04_0|h20c2e04_0|h1ad7b7a_0|h1ad7b7a_0|h0b77cf5_0|h2574ce0_0|h303737a2'] netcdf-fortran -> hdf5=[build=nompi*] -> libcurl[version='>=7.71.1,<8.0a0']

Package xorg-libsm conflicts for: xorg-libxt -> xorg-libsm=1.2 ambertools=21 -> xorg-libxt -> xorg-libsm=1.2

Package tornado conflicts for: ambertools=21 -> matplotlib-base -> tornado matplotlib-base -> tornado

Package ncurses conflicts for: wheel -> python -> ncurses[version='6.0.|>=6.0,<7.0a0|>=6.1,<7.0a0|>=6.2,<7.0a0|>=6.2,<6.3.0a0'] ambertools=21 -> python[version='>=3.9,<3.10.0a0'] -> ncurses[version='>=6.2,<6.3.0a0|>=6.2,<7.0a0'] libedit -> ncurses[version='6.0.|>=6.1,<7.0a0|>=6.2,<7.0a0|>=6.2,<6.3.0a0'] kiwisolver -> python[version='>=3.8,<3.9.0a0'] -> ncurses[version='6.0.|>=6.0,<7.0a0|>=6.1,<7.0a0|>=6.2,<7.0a0|>=6.2,<6.3.0a0'] pandas -> python[version='>=3.6,<3.7.0a0'] -> ncurses[version='6.0.|>=6.0,<7.0a0|>=6.1,<7.0a0|>=6.2,<7.0a0|>=6.2,<6.3.0a0'] pytz -> python -> ncurses[version='6.0.|>=6.0,<7.0a0|>=6.1,<7.0a0|>=6.2,<7.0a0|>=6.2,<6.3.0a0'] pillow -> python[version='>=3.8,<3.9.0a0'] -> ncurses[version='6.0.|>=6.0,<7.0a0|>=6.1,<7.0a0|>=6.2,<7.0a0|>=6.2,<6.3.0a0'] cycler -> python[version='>=3.8,<3.9.0a0'] -> ncurses[version='6.0.|>=6.0,<7.0a0|>=6.1,<7.0a0|>=6.2,<7.0a0|>=6.2,<6.3.0a0'] sqlite -> ncurses[version='>=6.2,<6.3.0a0|>=6.2,<7.0a0'] pip -> python[version='>=3.8,<3.9.0a0'] -> ncurses[version='6.0.|>=6.0,<7.0a0|>=6.1,<7.0a0|>=6.2,<7.0a0|>=6.2,<6.3.0a0'] six -> python -> ncurses[version='6.0.|>=6.0,<7.0a0|>=6.1,<7.0a0|>=6.2,<7.0a0|>=6.2,<6.3.0a0'] python=3.9 -> readline[version='>=8.0,<9.0a0'] -> ncurses[version='>=6.1,<7.0a0'] olefile -> python[version='>=3.5,<3.6.0a0'] -> ncurses[version='6.0.|>=6.0,<7.0a0|>=6.1,<7.0a0|>=6.2,<7.0a0|>=6.2,<6.3.0a0'] parmed -> python[version='>=3.9,<3.10.0a0'] -> ncurses[version='>=6.2,<6.3.0a0|>=6.2,<7.0a0'] setuptools -> python[version='>=3.6,<3.7.0a0'] -> ncurses[version='6.0.|>=6.0,<7.0a0|>=6.1,<7.0a0|>=6.2,<7.0a0|>=6.2,<6.3.0a0'] python-dateutil -> python -> ncurses[version='6.0.|>=6.0,<7.0a0|>=6.1,<7.0a0|>=6.2,<7.0a0|>=6.2,<6.3.0a0'] tornado -> python[version='>=3.6,<3.7.0a0'] -> ncurses[version='6.0.|>=6.0,<7.0a0|>=6.1,<7.0a0|>=6.2,<7.0a0|>=6.2,<6.3.0a0'] numpy -> python[version='>=3.7,<3.8.0a0'] -> ncurses[version='6.0.|>=6.0,<7.0a0|>=6.1,<7.0a0|>=6.2,<7.0a0|>=6.2,<6.3.0a0'] python=3.9 -> ncurses[version='>=6.2,<6.3.0a0|>=6.2,<7.0a0'] certifi -> python[version='>=3.6,<3.7.0a0'] -> ncurses[version='6.0.|>=6.0,<7.0a0|>=6.1,<7.0a0|>=6.2,<7.0a0|>=6.2,<6.3.0a0'] mpi4py -> python[version='>=3.7,<3.8.0a0'] -> ncurses[version='6.0.|>=6.0,<7.0a0|>=6.1,<7.0a0|>=6.2,<7.0a0|>=6.2,<6.3.0a0'] sqlite -> libedit[version='>=3.1.20181209,<3.2.0a0'] -> ncurses[version='6.0.|>=6.1,<7.0a0'] krb5 -> libedit[version='>=3.1.20191231,<3.2.0a0'] -> ncurses[version='6.0.|>=6.1,<7.0a0|>=6.2,<6.3.0a0|>=6.2,<7.0a0'] scipy -> python[version='>=3.6,<3.7.0a0'] -> ncurses[version='6.0.|>=6.0,<7.0a0|>=6.1,<7.0a0|>=6.2,<7.0a0|>=6.2,<6.3.0a0'] python_abi -> python=3.9 -> ncurses[version='>=6.2,<6.3.0a0|>=6.2,<7.0a0'] matplotlib-base -> python[version='>=3.8,<3.9.0a0'] -> ncurses[version='6.0.|>=6.0,<7.0a0|>=6.1,<7.0a0|>=6.2,<7.0a0|>=6.2,<6.3.0a0'] pyparsing -> python -> ncurses[version='6.0.|>=6.0,<7.0a0|>=6.1,<7.0a0|>=6.2,<7.0a0|>=6.2,<6.3.0a0'] cython -> python[version='>=3.6,<3.7.0a0'] -> ncurses[version='6.0.|>=6.0,<7.0a0|>=6.1,<7.0a0|>=6.2,<7.0a0|>=6.2,<6.3.0a0'] readline -> ncurses[version='6.0.|>=6.0,<7.0a0|>=6.1,<7.0a0|>=6.2,<6.3.0a0|>=6.2,<7.0a0'] pyqt -> python[version='>=3.8,<3.9.0a0'] -> ncurses[version='6.0.|>=6.0,<7.0a0|>=6.1,<7.0a0|>=6.2,<7.0a0|>=6.2,<6.3.0a0']

Package openjpeg conflicts for: pillow -> openjpeg[version='>=2.3.0,<3.0a0|>=2.4.0,<2.5.0a0'] matplotlib-base -> pillow[version='>=6.2.0'] -> openjpeg[version='>=2.3.0,<3.0a0|>=2.4.0,<2.5.0a0']

Package tzdata conflicts for: parmed -> python[version='>=3.9,<3.10.0a0'] -> tzdata pyparsing -> python -> tzdata matplotlib-base -> python[version='>=3.9,<3.10.0a0'] -> tzdata olefile -> python -> tzdata numpy -> python[version='>=3.9,<3.10.0a0'] -> tzdata python=3.9 -> tzdata tornado -> python[version='>=3.9,<3.10.0a0'] -> tzdata kiwisolver -> python[version='>=3.9,<3.10.0a0'] -> tzdata pip -> python[version='>=3.9,<3.10.0a0'] -> tzdata pyqt -> python[version='>=3.9,<3.10.0a0'] -> tzdata pytz -> python -> tzdata setuptools -> python[version='>=3.9,<3.10.0a0'] -> tzdata cycler -> python -> tzdata pandas -> python[version='>=3.9,<3.10.0a0'] -> tzdata python_abi -> python=3.9 -> tzdata mpi4py -> python[version='>=3.9,<3.10.0a0'] -> tzdata wheel -> python -> tzdata cython -> python[version='>=3.9,<3.10.0a0'] -> tzdata ambertools=21 -> python[version='>=3.9,<3.10.0a0'] -> tzdata python-dateutil -> python -> tzdata scipy -> python[version='>=3.9,<3.10.0a0'] -> tzdata six -> python -> tzdata certifi -> python[version='>=3.9,<3.10.0a0'] -> tzdata pillow -> python[version='>=3.9,<3.10.0a0'] -> tzdata

Package

Apparently, it's about which python path is taking. Do the following: Make sure python matches the conda environment where gmx_MMPBSA is installed (which python should be /home/debanjan/miniconda3/envs/gmx_MMPBSA/bin/python)

Activate said conda environment (/home/debanjan/miniconda3/bin/conda init) Start a new terminal and Activate the env (conda activate gmx_MMPBSA) Check that you have pyqt5 installed ((/home/debanjan/miniconda3/envs/gmx_MMPBSA/bin/python) python -m pip install pyqt5) Run gmx_MMPBSA or gmx_MMPBSA_ana

Requesting you to help... I am seriously afraid how to figure it out .. is it a issue from my end.??It is really important for my work. Plz Plz help me

Requesting you to help... I am seriously afraid how to figure it out .. is it a issue from my end.??It is really important for my work. Plz Plz help me

Hey @debanjansen48, Don't worry, we will help you solve the problem.

I am doing tests to reproduce the error, as my work environment differs from yours. I'm testing both Ambertools and miniconda so it may take a few minutes

Thanks

Take your time. No issue.. a BIG THANKS with a coffee from my end.

On Fri, Aug 27, 2021 at 10:15 PM Mario Sergio Valdés Tresanco < @.***> wrote:

Requesting you to help... I am seriously afraid how to figure it out .. is it a issue from my end.??It is really important for my work. Plz Plz help me

Hey @debanjansen48 https://github.com/debanjansen48, Don't worry, we will help you solve the problem.

I am doing tests to reproduce the error, as my work environment differs from yours. I'm testing both Ambertools and miniconda so it may take a few minutes

— You are receiving this because you were mentioned. Reply to this email directly, view it on GitHub https://github.com/Valdes-Tresanco-MS/gmx_MMPBSA/issues/62#issuecomment-907334789, or unsubscribe https://github.com/notifications/unsubscribe-auth/AOJ7Q4Q5DZE2ZWN55VDDKQ3T666LNANCNFSM5CUKA27Q . Triage notifications on the go with GitHub Mobile for iOS https://apps.apple.com/app/apple-store/id1477376905?ct=notification-email&mt=8&pt=524675 or Android https://play.google.com/store/apps/details?id=com.github.android&referrer=utm_campaign%3Dnotification-email%26utm_medium%3Demail%26utm_source%3Dgithub.

For your consideration furnishing the system information with you...

System: Host: debanjan Kernel: 5.4.0-81-generic x86_64 bits: 64 compiler: gcc v: 7.5.0 Desktop: Cinnamon 4.4.8 wm: muffin dm: LightDM Distro: Linux Mint 19.3 Tricia base: Ubuntu 18.04 bionic

Please, check the PYTHONPATH variable (echo $PYTHONPATH), and if you make any source that modified the .bashrc (e.g source /home/mario/programs/amber20/amber.sh)

(base) @.***:~$ $PYTHONPATH bash: /home/debanjan/Amber/amber20/lib/python3.9/site-packages: Is a directory

On Fri, Aug 27, 2021 at 10:23 PM Mario Sergio Valdés Tresanco < @.***> wrote:

Please, check the PYTHONPATH variable (echo $PYTHONPATH), and if you make any source that modified the .bashrc (e.g source /home/mario/programs/amber20/amber.sh)

— You are receiving this because you were mentioned. Reply to this email directly, view it on GitHub https://github.com/Valdes-Tresanco-MS/gmx_MMPBSA/issues/62#issuecomment-907339404, or unsubscribe https://github.com/notifications/unsubscribe-auth/AOJ7Q4RXEJVI4E4RDD4UQR3T667KLANCNFSM5CUKA27Q . Triage notifications on the go with GitHub Mobile for iOS https://apps.apple.com/app/apple-store/id1477376905?ct=notification-email&mt=8&pt=524675 or Android https://play.google.com/store/apps/details?id=com.github.android&referrer=utm_campaign%3Dnotification-email%26utm_medium%3Demail%26utm_source%3Dgithub.

that was done before amber working properly

After doing many tests, everything seems to be that when updating conda it installs setuptools 57 which is incompatible with pip (setuptools 47 is compatible).

Since you have Ambertools installed, try to install it explicitly using the python of that environment

how to do that? I installed Ambertools21 using amber20_src/buil/run_cmake command.

That installed pmemd, MMPBSA.py etc nicely. But amber.python says no pip.

I installed pip by sudo apt-get install python3-pip but it didn't work. it did not install gmx_MMPBSA... any protocol plz?

Try with amber.conda install pip

in cont ene (base) PyQt5 installed... but gmx_MMPBSA_ana unable to import it..

Anyway, I am asking you, Though gmx_MMPBSA works, is there any other way to plot the data??

@.***> wrote:

how to do that? I installed Ambertools21 using amber20_src/buil/run_cmake command.

That installed pmemd, MMPBSA.py etc nicely. But amber.python says no pip.

I installed pip by sudo apt-get install python3-pip but it didn't work. it did not install gmx_MMPBSA... any protocol plz?

it returns following

(base) @.:~$ pip install PyQt5 Requirement already satisfied: PyQt5 in ./miniconda3/lib/python3.9/site-packages (5.15.4) Requirement already satisfied: PyQt5-sip<13,>=12.8 in ./miniconda3/lib/python3.9/site-packages (from PyQt5) (12.9.0) Requirement already satisfied: PyQt5-Qt5>=5.15 in ./miniconda3/lib/python3.9/site-packages (from PyQt5) (5.15.2) (base) @.:~$ pip install gmx_MMPBSA Requirement already satisfied: gmx_MMPBSA in ./miniconda3/lib/python3.9/site-packages (1.4.3) Requirement already satisfied: seaborn>=0.11.1 in ./miniconda3/lib/python3.9/site-packages (from gmx_MMPBSA) (0.11.2) Requirement already satisfied: pandas>=1.2.2 in ./miniconda3/lib/python3.9/site-packages (from gmx_MMPBSA) (1.3.2) Requirement already satisfied: scipy>=1.6.1 in ./miniconda3/lib/python3.9/site-packages (from gmx_MMPBSA) (1.7.1) Requirement already satisfied: mpi4py>=3.0.3 in ./Amber/amber20/lib/python3.9/site-packages (from gmx_MMPBSA) (3.0.3) Requirement already satisfied: numpy>=1.17.3 in ./miniconda3/lib/python3.9/site-packages (from pandas>=1.2.2->gmx_MMPBSA) (1.21.2) Requirement already satisfied: python-dateutil>=2.7.3 in ./miniconda3/lib/python3.9/site-packages (from pandas>=1.2.2->gmx_MMPBSA) (2.8.2) Requirement already satisfied: pytz>=2017.3 in ./miniconda3/lib/python3.9/site-packages (from pandas>=1.2.2->gmx_MMPBSA) (2021.1) Requirement already satisfied: six>=1.5 in ./miniconda3/lib/python3.9/site-packages (from python-dateutil>=2.7.3->pandas>=1.2.2->gmx_MMPBSA) (1.16.0) Requirement already satisfied: matplotlib>=2.2 in ./miniconda3/lib/python3.9/site-packages (from seaborn>=0.11.1->gmx_MMPBSA) (3.4.3) Requirement already satisfied: kiwisolver>=1.0.1 in ./miniconda3/lib/python3.9/site-packages (from matplotlib>=2.2->seaborn>=0.11.1->gmx_MMPBSA) (1.3.1) Requirement already satisfied: pillow>=6.2.0 in ./miniconda3/lib/python3.9/site-packages (from matplotlib>=2.2->seaborn>=0.11.1->gmx_MMPBSA) (8.3.1) Requirement already satisfied: pyparsing>=2.2.1 in ./miniconda3/lib/python3.9/site-packages (from matplotlib>=2.2->seaborn>=0.11.1->gmx_MMPBSA) (2.4.7) Requirement already satisfied: cycler>=0.10 in ./miniconda3/lib/python3.9/site-packages (from matplotlib>=2.2->seaborn>=0.11.1->gmx_MMPBSA) (0.10.0) (base) @.***:~$ gmx_MMPBSA [INFO ] Starting [INFO ] Command-line gmx_MMPBSA

InputError: No input file was provided! Enter gmx_MMPBSA --help for help (base) @.**:~$ gmx_MMPBSA_ana ERROR:root:MMPBSA_Error Could not import PyQt5. gmx_MMPBSA_ana will be disabled until you install it. Check the gmx_MMPBSA.log file to report the problem. Traceback (most recent call last): File "/home/debanjan/miniconda3/lib/python3.9/site-packages/GMXMMPBSA/app.py", line 115, in gmxmmpbsa_ana from GMXMMPBSA.analyzer.gui import GMX_MMPBSA_ANA File "/home/debanjan/miniconda3/lib/python3.9/site-packages/GMXMMPBSA/analyzer/gui.py", line 29, in from GMXMMPBSA.analyzer.plots import Charts File "/home/debanjan/miniconda3/lib/python3.9/site-packages/GMXMMPBSA/analyzer/plots.py", line 29, in import seaborn as sns File "/home/debanjan/miniconda3/lib/python3.9/site-packages/seaborn/init.py", line 2, in from .rcmod import # noqa: F401,F403 File "/home/debanjan/miniconda3/lib/python3.9/site-packages/seaborn/rcmod.py", line 7, in from . import palettes File "/home/debanjan/miniconda3/lib/python3.9/site-packages/seaborn/palettes.py", line 9, in from .utils import desaturate, get_color_cycle File "/home/debanjan/miniconda3/lib/python3.9/site-packages/seaborn/utils.py", line 10, in from scipy import stats File "/home/debanjan/miniconda3/lib/python3.9/site-packages/scipy/stats/init.py", line 441, in from .stats import File "/home/debanjan/miniconda3/lib/python3.9/site-packages/scipy/stats/stats.py", line 43, in from . import distributions File "/home/debanjan/miniconda3/lib/python3.9/site-packages/scipy/stats/distributions.py", line 8, in from ._distn_infrastructure import (rv_discrete, rv_continuous, rv_frozen) File "/home/debanjan/miniconda3/lib/python3.9/site-packages/scipy/stats/_distn_infrastructure.py", line 24, in from scipy import optimize File "/home/debanjan/miniconda3/lib/python3.9/site-packages/scipy/optimize/init.py", line 400, in from .optimize import File "/home/debanjan/miniconda3/lib/python3.9/site-packages/scipy/optimize/optimize.py", line 36, in from ._numdiff import approx_derivative File "/home/debanjan/miniconda3/lib/python3.9/site-packages/scipy/optimize/_numdiff.py", line 8, in from ._group_columns import group_dense, group_sparse ImportError: /usr/lib/x86_64-linux-gnu/libstdc++.so.6: version `GLIBCXX3.4.26' not found (required by /home/debanjan/miniconda3/lib/python3.9/site-packages/scipy/optimize/ group_columns.cpython-39-x86_64-linux-gnu.so)

During handling of the above exception, another exception occurred:

Traceback (most recent call last): File "/home/debanjan/miniconda3/bin/gmx_MMPBSA_ana", line 8, in sys.exit(gmxmmpbsa_ana()) File "/home/debanjan/miniconda3/lib/python3.9/site-packages/GMXMMPBSA/app.py", line 118, in gmxmmpbsa_ana GMXMMPBSA_ERROR('Could not import PyQt5. gmx_MMPBSA_ana will be disabled until you install it') File "/home/debanjan/miniconda3/lib/python3.9/site-packages/GMXMMPBSA/exceptions.py", line 169, in init raise exc(msg + '. Check the gmx_MMPBSA.log file to report the problem.') GMXMMPBSA.exceptions.MMPBSA_Error: Could not import PyQt5. gmx_MMPBSA_ana will be disabled until you install it. Check the gmx_MMPBSA.log file to report the problem.

NOW I removed conda environment. Linyxmint 19.3 default system depict python 2.7 I installed python-pip

but it did not fiend PyQt5 and gmx_MMPBSA the details error bellow

@.***:~$ python Python 2.7.17 (default, Feb 27 2021, 15:10:58) [GCC 7.5.0] on linux2 Type "help", "copyright", "credits" or "license" for more information.

@.:~$ sudo apt-get install pip [sudo] password for debanjan: Reading package lists... Done Building dependency tree Reading state information... Done E: Unable to locate package pip @.:~$ sudo apt-get install python-pip Reading package lists... Done Building dependency tree Reading state information... Done The following packages were automatically installed and are no longer required: libatomic1:i386 libbsd0:i386 libdrm-amdgpu1:i386 libdrm-intel1:i386 libdrm-nouveau2:i386 libdrm-radeon1:i386 libdrm2:i386 libedit2:i386 libelf1:i386 libexpat1:i386 libffi6:i386 libgl1:i386 libgl1-mesa-dri:i386 libglapi-mesa:i386 libglvnd0:i386 libglx-mesa0:i386 libglx0:i386 libllvm10:i386 libpciaccess0:i386 libsensors4:i386 libstdc++6:i386 libx11-6:i386 libx11-xcb1:i386 libxau6:i386 libxcb-dri2-0:i386 libxcb-dri3-0:i386 libxcb-glx0:i386 libxcb-present0:i386 libxcb-sync1:i386 libxcb1:i386 libxdamage1:i386 libxdmcp6:i386 libxext6:i386 libxfixes3:i386 libxshmfence1:i386 libxxf86vm1:i386 Use 'sudo apt autoremove' to remove them. The following additional packages will be installed: libpython-all-dev python-all python-all-dev python-asn1crypto python-cffi-backend python-cryptography python-enum34 python-idna python-ipaddress python-keyring python-keyrings.alt python-secretstorage python-setuptools python-wheel Suggested packages: python-cryptography-doc python-cryptography-vectors python-enum34-doc libkf5wallet-bin gir1.2-gnomekeyring-1.0 python-fs python-gdata python-keyczar python-secretstorage-doc python-setuptools-doc The following NEW packages will be installed: libpython-all-dev python-all python-all-dev python-asn1crypto python-cffi-backend python-cryptography python-enum34 python-idna python-ipaddress python-keyring python-keyrings.alt python-pip python-secretstorage python-setuptools python-wheel 0 upgraded, 15 newly installed, 0 to remove and 0 not upgraded. Need to get 1,076 kB of archives. After this operation, 5,616 kB of additional disk space will be used. Do you want to continue? [Y/n] y Get:1 http://archive.ubuntu.com/ubuntu bionic/main amd64 libpython-all-dev amd64 2.7.15~rc1-1 [1,092 B] Get:2 http://archive.ubuntu.com/ubuntu bionic/main amd64 python-all amd64 2.7.15~rc1-1 [1,076 B] Get:3 http://archive.ubuntu.com/ubuntu bionic/main amd64 python-all-dev amd64 2.7.15~rc1-1 [1,100 B] Get:4 http://archive.ubuntu.com/ubuntu bionic/main amd64 python-asn1crypto all 0.24.0-1 [72.7 kB] Get:5 http://archive.ubuntu.com/ubuntu bionic/main amd64 python-cffi-backend amd64 1.11.5-1 [63.4 kB] Get:6 http://archive.ubuntu.com/ubuntu bionic/main amd64 python-enum34 all 1.1.6-2 [34.8 kB] Get:7 http://archive.ubuntu.com/ubuntu bionic/main amd64 python-idna all 2.6-1 [32.4 kB] Get:8 http://archive.ubuntu.com/ubuntu bionic/main amd64 python-ipaddress all 1.0.17-1 [18.2 kB] Get:9 http://archive.ubuntu.com/ubuntu bionic-updates/main amd64 python-cryptography amd64 2.1.4-1ubuntu1.4 [276 kB] Get:10 http://archive.ubuntu.com/ubuntu bionic/main amd64 python-secretstorage all 2.3.1-2 [11.8 kB] Get:11 http://archive.ubuntu.com/ubuntu bionic/main amd64 python-keyring all 10.6.0-1 [30.6 kB] Get:12 http://archive.ubuntu.com/ubuntu bionic/main amd64 python-keyrings.alt all 3.0-1 [16.7 kB] Get:13 http://archive.ubuntu.com/ubuntu bionic-updates/universe amd64 python-pip all 9.0.1-2.3~ubuntu1.18.04.5 [151 kB] Get:14 http://archive.ubuntu.com/ubuntu bionic/main amd64 python-setuptools all 39.0.1-2 [329 kB] Get:15 http://archive.ubuntu.com/ubuntu bionic/universe amd64 python-wheel all 0.30.0-0.2 [36.4 kB] Fetched 1,076 kB in 6s (170 kB/s)

Selecting previously unselected package libpython-all-dev:amd64. (Reading database ... 412673 files and directories currently installed.) Preparing to unpack .../00-libpython-all-dev_2.7.15~rc1-1_amd64.deb ... Unpacking libpython-all-dev:amd64 (2.7.15~rc1-1) ... Selecting previously unselected package python-all. Preparing to unpack .../01-python-all_2.7.15~rc1-1_amd64.deb ... Unpacking python-all (2.7.15~rc1-1) ... Selecting previously unselected package python-all-dev. Preparing to unpack .../02-python-all-dev_2.7.15~rc1-1_amd64.deb ... Unpacking python-all-dev (2.7.15~rc1-1) ... Selecting previously unselected package python-asn1crypto. Preparing to unpack .../03-python-asn1crypto_0.24.0-1_all.deb ... Unpacking python-asn1crypto (0.24.0-1) ... Selecting previously unselected package python-cffi-backend. Preparing to unpack .../04-python-cffi-backend_1.11.5-1_amd64.deb ... Unpacking python-cffi-backend (1.11.5-1) ... Selecting previously unselected package python-enum34. Preparing to unpack .../05-python-enum34_1.1.6-2_all.deb ... Unpacking python-enum34 (1.1.6-2) ... Selecting previously unselected package python-idna. Preparing to unpack .../06-python-idna_2.6-1_all.deb ... Unpacking python-idna (2.6-1) ... Selecting previously unselected package python-ipaddress. Preparing to unpack .../07-python-ipaddress_1.0.17-1_all.deb ... Unpacking python-ipaddress (1.0.17-1) ... Selecting previously unselected package python-cryptography. Preparing to unpack .../08-python-cryptography_2.1.4-1ubuntu1.4_amd64.deb ... Unpacking python-cryptography (2.1.4-1ubuntu1.4) ... Selecting previously unselected package python-secretstorage. Preparing to unpack .../09-python-secretstorage_2.3.1-2_all.deb ... Unpacking python-secretstorage (2.3.1-2) ... Selecting previously unselected package python-keyring. Preparing to unpack .../10-python-keyring_10.6.0-1_all.deb ... Unpacking python-keyring (10.6.0-1) ... Selecting previously unselected package python-keyrings.alt. Preparing to unpack .../11-python-keyrings.alt_3.0-1_all.deb ... Unpacking python-keyrings.alt (3.0-1) ... Selecting previously unselected package python-pip. Preparing to unpack .../12-python-pip_9.0.1-2.3~ubuntu1.18.04.5_all.deb ... Unpacking python-pip (9.0.1-2.3~ubuntu1.18.04.5) ... Selecting previously unselected package python-setuptools. Preparing to unpack .../13-python-setuptools_39.0.1-2_all.deb ... Unpacking python-setuptools (39.0.1-2) ... Selecting previously unselected package python-wheel. Preparing to unpack .../14-python-wheel_0.30.0-0.2_all.deb ... Unpacking python-wheel (0.30.0-0.2) ... Setting up python-idna (2.6-1) ... Setting up python-setuptools (39.0.1-2) ... Setting up python-asn1crypto (0.24.0-1) ... Setting up python-wheel (0.30.0-0.2) ... Setting up libpython-all-dev:amd64 (2.7.15~rc1-1) ... Setting up python-keyrings.alt (3.0-1) ... Setting up python-cffi-backend (1.11.5-1) ... Setting up python-enum34 (1.1.6-2) ... Setting up python-ipaddress (1.0.17-1) ... Setting up python-pip (9.0.1-2.3~ubuntu1.18.04.5) ... Setting up python-all (2.7.15~rc1-1) ... Setting up python-all-dev (2.7.15~rc1-1) ... Setting up python-cryptography (2.1.4-1ubuntu1.4) ... Setting up python-secretstorage (2.3.1-2) ... Setting up python-keyring (10.6.0-1) ... Processing triggers for man-db (2.8.3-2ubuntu0.1) ... @.:~$ pip install PyQt5 Collecting PyQt5 Cache entry deserialization failed, entry ignored Could not find a version that satisfies the requirement PyQt5 (from versions: ) No matching distribution found for PyQt5 @.:~$ pip install gmx_MMPBSA Collecting gmx_MMPBSA Cache entry deserialization failed, entry ignored Downloading https://files.pythonhosted.org/packages/07/ee/c66b48ae17948ebfd8c5aed6a155565fe98e54bc8766b71f697e87b7d6c1/gmx_MMPBSA-1.4.3.tar.gz (543kB) 100% |████████████████████████████████| 552kB 1.5MB/s Complete output from command python setup.py egg_info: Traceback (most recent call last): File "", line 1, in File "/tmp/pip-build-NYId0F/gmx-MMPBSA/setup.py", line 20, in
import versioneer File "versioneer.py", line 1739 file=sys.stderr) ^ SyntaxError: invalid syntax ---------------------------------------- Command "python setup.py egg_info" failed with error code 1 in /tmp/pip-build-NYId0F/gmx-MMPBSA/ ***@***.***:~$ On Sat, Aug 28, 2021 at 2:02 AM Mario Sergio Valdés Tresanco < ***@***.***> wrote: > After doing many tests, everything seems to be that when updating conda > it installs setuptools 57 which is incompatible with pip (setuptools 47 is > compatible). > > Since you have Ambertools installed, try to install it explicitly using > the python of that environment > > — > You are receiving this because you were mentioned. > Reply to this email directly, view it on GitHub > , > or unsubscribe > > . > Triage notifications on the go with GitHub Mobile for iOS > > or Android > . > >

it installed nicely "amber.conda install pip"

instead of amber.python i used

amber.conda -m pip install PyQt5

$ amber.conda -m pip install PyQt5

CommandNotFoundError: No command 'conda pip'

it returns error

On Sat, Aug 28, 2021 at 3:03 AM Debanjan Sen @.***> wrote:

in cont ene (base) PyQt5 installed... but gmx_MMPBSA_ana unable to import it..

Anyway, I am asking you, Though gmx_MMPBSA works, is there any other way to plot the data??

On Sat, Aug 28, 2021 at 2:59 AM Debanjan Sen @.***> wrote:

how to do that? I installed Ambertools21 using amber20_src/buil/run_cmake command.

That installed pmemd, MMPBSA.py etc nicely. But amber.python says no pip.

I installed pip by sudo apt-get install python3-pip but it didn't work. it did not install gmx_MMPBSA... any protocol plz?

it returns following

(base) @.:~$ pip install PyQt5 Requirement already satisfied: PyQt5 in ./miniconda3/lib/python3.9/site-packages (5.15.4) Requirement already satisfied: PyQt5-sip<13,>=12.8 in ./miniconda3/lib/python3.9/site-packages (from PyQt5) (12.9.0) Requirement already satisfied: PyQt5-Qt5>=5.15 in ./miniconda3/lib/python3.9/site-packages (from PyQt5) (5.15.2) (base) @.:~$ pip install gmx_MMPBSA Requirement already satisfied: gmx_MMPBSA in ./miniconda3/lib/python3.9/site-packages (1.4.3) Requirement already satisfied: seaborn>=0.11.1 in ./miniconda3/lib/python3.9/site-packages (from gmx_MMPBSA) (0.11.2) Requirement already satisfied: pandas>=1.2.2 in ./miniconda3/lib/python3.9/site-packages (from gmx_MMPBSA) (1.3.2) Requirement already satisfied: scipy>=1.6.1 in ./miniconda3/lib/python3.9/site-packages (from gmx_MMPBSA) (1.7.1) Requirement already satisfied: mpi4py>=3.0.3 in ./Amber/amber20/lib/python3.9/site-packages (from gmx_MMPBSA) (3.0.3) Requirement already satisfied: numpy>=1.17.3 in ./miniconda3/lib/python3.9/site-packages (from pandas>=1.2.2->gmx_MMPBSA) (1.21.2) Requirement already satisfied: python-dateutil>=2.7.3 in ./miniconda3/lib/python3.9/site-packages (from pandas>=1.2.2->gmx_MMPBSA) (2.8.2) Requirement already satisfied: pytz>=2017.3 in ./miniconda3/lib/python3.9/site-packages (from pandas>=1.2.2->gmx_MMPBSA) (2021.1) Requirement already satisfied: six>=1.5 in ./miniconda3/lib/python3.9/site-packages (from python-dateutil>=2.7.3->pandas>=1.2.2->gmx_MMPBSA) (1.16.0) Requirement already satisfied: matplotlib>=2.2 in ./miniconda3/lib/python3.9/site-packages (from seaborn>=0.11.1->gmx_MMPBSA) (3.4.3) Requirement already satisfied: kiwisolver>=1.0.1 in ./miniconda3/lib/python3.9/site-packages (from matplotlib>=2.2->seaborn>=0.11.1->gmx_MMPBSA) (1.3.1) Requirement already satisfied: pillow>=6.2.0 in ./miniconda3/lib/python3.9/site-packages (from matplotlib>=2.2->seaborn>=0.11.1->gmx_MMPBSA) (8.3.1) Requirement already satisfied: pyparsing>=2.2.1 in ./miniconda3/lib/python3.9/site-packages (from matplotlib>=2.2->seaborn>=0.11.1->gmx_MMPBSA) (2.4.7) Requirement already satisfied: cycler>=0.10 in ./miniconda3/lib/python3.9/site-packages (from matplotlib>=2.2->seaborn>=0.11.1->gmx_MMPBSA) (0.10.0) (base) @.***:~$ gmx_MMPBSA [INFO ] Starting [INFO ] Command-line gmx_MMPBSA

InputError: No input file was provided! Enter gmx_MMPBSA --help for help (base) @.**:~$ gmx_MMPBSA_ana ERROR:root:MMPBSA_Error Could not import PyQt5. gmx_MMPBSA_ana will be disabled until you install it. Check the gmx_MMPBSA.log file to report the problem. Traceback (most recent call last): File "/home/debanjan/miniconda3/lib/python3.9/site-packages/GMXMMPBSA/app.py", line 115, in gmxmmpbsa_ana from GMXMMPBSA.analyzer.gui import GMX_MMPBSA_ANA File "/home/debanjan/miniconda3/lib/python3.9/site-packages/GMXMMPBSA/analyzer/gui.py", line 29, in from GMXMMPBSA.analyzer.plots import Charts File "/home/debanjan/miniconda3/lib/python3.9/site-packages/GMXMMPBSA/analyzer/plots.py", line 29, in import seaborn as sns File "/home/debanjan/miniconda3/lib/python3.9/site-packages/seaborn/init.py", line 2, in from .rcmod import # noqa: F401,F403 File "/home/debanjan/miniconda3/lib/python3.9/site-packages/seaborn/rcmod.py", line 7, in from . import palettes File "/home/debanjan/miniconda3/lib/python3.9/site-packages/seaborn/palettes.py", line 9, in from .utils import desaturate, get_color_cycle File "/home/debanjan/miniconda3/lib/python3.9/site-packages/seaborn/utils.py", line 10, in from scipy import stats File "/home/debanjan/miniconda3/lib/python3.9/site-packages/scipy/stats/init.py", line 441, in from .stats import File "/home/debanjan/miniconda3/lib/python3.9/site-packages/scipy/stats/stats.py", line 43, in from . import distributions File "/home/debanjan/miniconda3/lib/python3.9/site-packages/scipy/stats/distributions.py", line 8, in from ._distn_infrastructure import (rv_discrete, rv_continuous, rv_frozen) File "/home/debanjan/miniconda3/lib/python3.9/site-packages/scipy/stats/_distn_infrastructure.py", line 24, in from scipy import optimize File "/home/debanjan/miniconda3/lib/python3.9/site-packages/scipy/optimize/init.py", line 400, in from .optimize import File "/home/debanjan/miniconda3/lib/python3.9/site-packages/scipy/optimize/optimize.py", line 36, in from ._numdiff import approx_derivative File "/home/debanjan/miniconda3/lib/python3.9/site-packages/scipy/optimize/_numdiff.py", line 8, in from ._group_columns import group_dense, group_sparse ImportError: /usr/lib/x86_64-linux-gnu/libstdc++.so.6: version `GLIBCXX3.4.26' not found (required by /home/debanjan/miniconda3/lib/python3.9/site-packages/scipy/optimize/ group_columns.cpython-39-x86_64-linux-gnu.so)

During handling of the above exception, another exception occurred:

Traceback (most recent call last): File "/home/debanjan/miniconda3/bin/gmx_MMPBSA_ana", line 8, in sys.exit(gmxmmpbsa_ana()) File "/home/debanjan/miniconda3/lib/python3.9/site-packages/GMXMMPBSA/app.py", line 118, in gmxmmpbsa_ana GMXMMPBSA_ERROR('Could not import PyQt5. gmx_MMPBSA_ana will be disabled until you install it') File "/home/debanjan/miniconda3/lib/python3.9/site-packages/GMXMMPBSA/exceptions.py", line 169, in init raise exc(msg + '. Check the gmx_MMPBSA.log file to report the problem.') GMXMMPBSA.exceptions.MMPBSA_Error: Could not import PyQt5. gmx_MMPBSA_ana will be disabled until you install it. Check the gmx_MMPBSA.log file to report the problem.

NOW I removed conda environment. Linyxmint 19.3 default system depict python 2.7 I installed python-pip

but it did not fiend PyQt5 and gmx_MMPBSA the details error bellow

@.***:~$ python Python 2.7.17 (default, Feb 27 2021, 15:10:58) [GCC 7.5.0] on linux2 Type "help", "copyright", "credits" or "license" for more information.

@.:~$ sudo apt-get install pip [sudo] password for debanjan: Reading package lists... Done Building dependency tree Reading state information... Done E: Unable to locate package pip @.:~$ sudo apt-get install python-pip Reading package lists... Done Building dependency tree Reading state information... Done The following packages were automatically installed and are no longer required: libatomic1:i386 libbsd0:i386 libdrm-amdgpu1:i386 libdrm-intel1:i386 libdrm-nouveau2:i386 libdrm-radeon1:i386 libdrm2:i386 libedit2:i386 libelf1:i386 libexpat1:i386 libffi6:i386 libgl1:i386 libgl1-mesa-dri:i386 libglapi-mesa:i386 libglvnd0:i386 libglx-mesa0:i386 libglx0:i386 libllvm10:i386 libpciaccess0:i386 libsensors4:i386 libstdc++6:i386 libx11-6:i386 libx11-xcb1:i386 libxau6:i386 libxcb-dri2-0:i386 libxcb-dri3-0:i386 libxcb-glx0:i386 libxcb-present0:i386 libxcb-sync1:i386 libxcb1:i386 libxdamage1:i386 libxdmcp6:i386 libxext6:i386 libxfixes3:i386 libxshmfence1:i386 libxxf86vm1:i386 Use 'sudo apt autoremove' to remove them. The following additional packages will be installed: libpython-all-dev python-all python-all-dev python-asn1crypto python-cffi-backend python-cryptography python-enum34 python-idna python-ipaddress python-keyring python-keyrings.alt python-secretstorage python-setuptools python-wheel Suggested packages: python-cryptography-doc python-cryptography-vectors python-enum34-doc libkf5wallet-bin gir1.2-gnomekeyring-1.0 python-fs python-gdata python-keyczar python-secretstorage-doc python-setuptools-doc The following NEW packages will be installed: libpython-all-dev python-all python-all-dev python-asn1crypto python-cffi-backend python-cryptography python-enum34 python-idna python-ipaddress python-keyring python-keyrings.alt python-pip python-secretstorage python-setuptools python-wheel 0 upgraded, 15 newly installed, 0 to remove and 0 not upgraded. Need to get 1,076 kB of archives. After this operation, 5,616 kB of additional disk space will be used. Do you want to continue? [Y/n] y Get:1 http://archive.ubuntu.com/ubuntu bionic/main amd64 libpython-all-dev amd64 2.7.15~rc1-1 [1,092 B] Get:2 http://archive.ubuntu.com/ubuntu bionic/main amd64 python-all amd64 2.7.15~rc1-1 [1,076 B] Get:3 http://archive.ubuntu.com/ubuntu bionic/main amd64 python-all-dev amd64 2.7.15~rc1-1 [1,100 B] Get:4 http://archive.ubuntu.com/ubuntu bionic/main amd64 python-asn1crypto all 0.24.0-1 [72.7 kB] Get:5 http://archive.ubuntu.com/ubuntu bionic/main amd64 python-cffi-backend amd64 1.11.5-1 [63.4 kB] Get:6 http://archive.ubuntu.com/ubuntu bionic/main amd64 python-enum34 all 1.1.6-2 [34.8 kB] Get:7 http://archive.ubuntu.com/ubuntu bionic/main amd64 python-idna all 2.6-1 [32.4 kB] Get:8 http://archive.ubuntu.com/ubuntu bionic/main amd64 python-ipaddress all 1.0.17-1 [18.2 kB] Get:9 http://archive.ubuntu.com/ubuntu bionic-updates/main amd64 python-cryptography amd64 2.1.4-1ubuntu1.4 [276 kB] Get:10 http://archive.ubuntu.com/ubuntu bionic/main amd64 python-secretstorage all 2.3.1-2 [11.8 kB] Get:11 http://archive.ubuntu.com/ubuntu bionic/main amd64 python-keyring all 10.6.0-1 [30.6 kB] Get:12 http://archive.ubuntu.com/ubuntu bionic/main amd64 python-keyrings.alt all 3.0-1 [16.7 kB] Get:13 http://archive.ubuntu.com/ubuntu bionic-updates/universe amd64 python-pip all 9.0.1-2.3~ubuntu1.18.04.5 [151 kB] Get:14 http://archive.ubuntu.com/ubuntu bionic/main amd64 python-setuptools all 39.0.1-2 [329 kB] Get:15 http://archive.ubuntu.com/ubuntu bionic/universe amd64 python-wheel all 0.30.0-0.2 [36.4 kB] Fetched 1,076 kB in 6s (170 kB/s)

Selecting previously unselected package libpython-all-dev:amd64. (Reading database ... 412673 files and directories currently installed.) Preparing to unpack .../00-libpython-all-dev_2.7.15~rc1-1_amd64.deb ... Unpacking libpython-all-dev:amd64 (2.7.15~rc1-1) ... Selecting previously unselected package python-all. Preparing to unpack .../01-python-all_2.7.15~rc1-1_amd64.deb ... Unpacking python-all (2.7.15~rc1-1) ... Selecting previously unselected package python-all-dev. Preparing to unpack .../02-python-all-dev_2.7.15~rc1-1_amd64.deb ... Unpacking python-all-dev (2.7.15~rc1-1) ... Selecting previously unselected package python-asn1crypto. Preparing to unpack .../03-python-asn1crypto_0.24.0-1_all.deb ... Unpacking python-asn1crypto (0.24.0-1) ... Selecting previously unselected package python-cffi-backend. Preparing to unpack .../04-python-cffi-backend_1.11.5-1_amd64.deb ... Unpacking python-cffi-backend (1.11.5-1) ... Selecting previously unselected package python-enum34. Preparing to unpack .../05-python-enum34_1.1.6-2_all.deb ... Unpacking python-enum34 (1.1.6-2) ... Selecting previously unselected package python-idna. Preparing to unpack .../06-python-idna_2.6-1_all.deb ... Unpacking python-idna (2.6-1) ... Selecting previously unselected package python-ipaddress. Preparing to unpack .../07-python-ipaddress_1.0.17-1_all.deb ... Unpacking python-ipaddress (1.0.17-1) ... Selecting previously unselected package python-cryptography. Preparing to unpack .../08-python-cryptography_2.1.4-1ubuntu1.4_amd64.deb ... Unpacking python-cryptography (2.1.4-1ubuntu1.4) ... Selecting previously unselected package python-secretstorage. Preparing to unpack .../09-python-secretstorage_2.3.1-2_all.deb ... Unpacking python-secretstorage (2.3.1-2) ... Selecting previously unselected package python-keyring. Preparing to unpack .../10-python-keyring_10.6.0-1_all.deb ... Unpacking python-keyring (10.6.0-1) ... Selecting previously unselected package python-keyrings.alt. Preparing to unpack .../11-python-keyrings.alt_3.0-1_all.deb ... Unpacking python-keyrings.alt (3.0-1) ... Selecting previously unselected package python-pip. Preparing to unpack .../12-python-pip_9.0.1-2.3~ubuntu1.18.04.5_all.deb ... Unpacking python-pip (9.0.1-2.3~ubuntu1.18.04.5) ... Selecting previously unselected package python-setuptools. Preparing to unpack .../13-python-setuptools_39.0.1-2_all.deb ... Unpacking python-setuptools (39.0.1-2) ... Selecting previously unselected package python-wheel. Preparing to unpack .../14-python-wheel_0.30.0-0.2_all.deb ... Unpacking python-wheel (0.30.0-0.2) ... Setting up python-idna (2.6-1) ... Setting up python-setuptools (39.0.1-2) ... Setting up python-asn1crypto (0.24.0-1) ... Setting up python-wheel (0.30.0-0.2) ... Setting up libpython-all-dev:amd64 (2.7.15~rc1-1) ... Setting up python-keyrings.alt (3.0-1) ... Setting up python-cffi-backend (1.11.5-1) ... Setting up python-enum34 (1.1.6-2) ... Setting up python-ipaddress (1.0.17-1) ... Setting up python-pip (9.0.1-2.3~ubuntu1.18.04.5) ... Setting up python-all (2.7.15~rc1-1) ... Setting up python-all-dev (2.7.15~rc1-1) ... Setting up python-cryptography (2.1.4-1ubuntu1.4) ... Setting up python-secretstorage (2.3.1-2) ... Setting up python-keyring (10.6.0-1) ... Processing triggers for man-db (2.8.3-2ubuntu0.1) ... @.:~$ pip install PyQt5 Collecting PyQt5 Cache entry deserialization failed, entry ignored Could not find a version that satisfies the requirement PyQt5 (from versions: ) No matching distribution found for PyQt5 @.:~$ pip install gmx_MMPBSA Collecting gmx_MMPBSA Cache entry deserialization failed, entry ignored Downloading https://files.pythonhosted.org/packages/07/ee/c66b48ae17948ebfd8c5aed6a155565fe98e54bc8766b71f697e87b7d6c1/gmx_MMPBSA-1.4.3.tar.gz (543kB) 100% |████████████████████████████████| 552kB 1.5MB/s Complete output from command python setup.py egg_info: Traceback (most recent call last): File "", line 1, in File "/tmp/pip-build-NYId0F/gmx-MMPBSA/setup.py", line 20, in
import versioneer File "versioneer.py", line 1739 file=sys.stderr) ^ SyntaxError: invalid syntax ---------------------------------------- Command "python setup.py egg_info" failed with error code 1 in /tmp/pip-build-NYId0F/gmx-MMPBSA/ ***@***.***:~$ On Sat, Aug 28, 2021 at 2:02 AM Mario Sergio Valdés Tresanco < ***@***.***> wrote: > After doing many tests, everything seems to be that when updating conda > it installs setuptools 57 which is incompatible with pip (setuptools 47 is > compatible). > > Since you have Ambertools installed, try to install it explicitly using > the python of that environment > > — > You are receiving this because you were mentioned. > Reply to this email directly, view it on GitHub > , > or unsubscribe > > . > Triage notifications on the go with GitHub Mobile for iOS > > or Android > . > >

No, you must install pip through conda manager (amber.conda install pip) and then install PyQt5 with pip (amber.python -m pip install pyqt5)

Ohhhh thanks THANK YOUUUUUUU It works ultimately the refined process to install it in LINUXMINT19.3 system is as follows 1. Install amber tools 2. amber.conda install pip 3.amber.python -m pip install pyqt5 4.amber.python -m pip install gmx_MMPBSA 5. in ~/.bashrc need to add alias gmx_MMPBSA=/home/$USER/Amber/amber20/miniconda/bin/gmx_MMPBSA alias gmx_MMPBSA_ana=/home/$USER/Amber/amber20/miniconda/bin/gmx_MMPBSA_ana alias gmx_MMPBSA_test=/home/$USER/Amber/amber20/miniconda/bin/gmx_MMPBSA_test

Big thanks....to you...

On Sat, Aug 28, 2021 at 3:10 AM Mario Sergio Valdés Tresanco < @.***> wrote:

No, you must install pip through conda manager (amber.conda install pip) and then install PyQt5 with pip (amber.python -m pip install pyqt5)

— You are receiving this because you were mentioned. Reply to this email directly, view it on GitHub https://github.com/Valdes-Tresanco-MS/gmx_MMPBSA/issues/62#issuecomment-907490916, or unsubscribe https://github.com/notifications/unsubscribe-auth/AOJ7Q4UFYL7FAKBPGL53CZTT7AA5PANCNFSM5CUKA27Q . Triage notifications on the go with GitHub Mobile for iOS https://apps.apple.com/app/apple-store/id1477376905?ct=notification-email&mt=8&pt=524675 or Android https://play.google.com/store/apps/details?id=com.github.android&referrer=utm_campaign%3Dnotification-email%26utm_medium%3Demail%26utm_source%3Dgithub.

Excellent. I prefer to export the bin folder of the Ambertools miniconda environment (as described in the documentation), that way in case of modifications in the executable names, the aliases do not have to be redefined. In any case, it still works this way

This is a miniconda problem, so we can only point out the solution in the documentation. See the Installation section in the documentation

Close via 9b37ed3

Thank you for this information.

On Mon, 30 Aug 2021, 5:58 am Mario Sergio Valdés Tresanco, < @.***> wrote:

This is a miniconda problem, so we can only point out the solution in the documentation. See the Installation https://valdes-tresanco-ms.github.io/gmx_MMPBSA/installation/#installation section in the documentation

Close via 9b37ed3 https://github.com/Valdes-Tresanco-MS/gmx_MMPBSA/commit/9b37ed35326a4267735e7825493fdef713de328e

— You are receiving this because you were mentioned. Reply to this email directly, view it on GitHub https://github.com/Valdes-Tresanco-MS/gmx_MMPBSA/issues/62#issuecomment-907911816, or unsubscribe https://github.com/notifications/unsubscribe-auth/AOJ7Q4RHQRRKYGA3J5WMXDTT7LGC7ANCNFSM5CUKA27Q . Triage notifications on the go with GitHub Mobile for iOS https://apps.apple.com/app/apple-store/id1477376905?ct=notification-email&mt=8&pt=524675 or Android https://play.google.com/store/apps/details?id=com.github.android&referrer=utm_campaign%3Dnotification-email%26utm_medium%3Demail%26utm_source%3Dgithub.

Okay. I would like to improve it further using conda. Since you mentioned pip behave properly with setuptools v47 I tried this and it worked. You can add this to your documentation:

sudo apt-get update
sudo apt-get upgrade
sudo apt-get install tcsh make \
               gcc gfortran \
               flex bison patch \
               bc xorg-dev libbz2-dev wget

sudo apt-get install openmpi-bin libopenmpi-dev openssh-client

mamba create -n pbsa2 -c conda-forge setuptools=47.0 python=3.6
conda activate pbsa2
mamba install -c conda-forge ambertools=21 compilers
mamba install -c conda-forge mpi4py
python -m pip install gmx_MMPBSA
python -m pip install PyQt5

Hope this will save trouble for someone!! PS: Don't forget to install other dependencies that have already been mentioned using sudo. The above commands were tested on Ubuntu 18.04 and conda version 4.10

UPDATE1 Please note that whenever you execute the above steps, must you be careful that any installation should not upgrade the setuptools. I observed this behaviour in anaconda and if installation of ambertools does that you can do the following to prevent it; specify ambertools and compilers right when you create environment.

mamba create -n pbsa2 -c conda-forge setuptools=47.0 ambertools=21 compilers python=3.6
conda activate pbsa2
mamba install -c conda-forge mpi4py
python -m pip install gmx_MMPBSA
python -m pip install PyQt5

Valdes-Tresanco-MS / gmx_MMPBSA

gmx_MMPBSA installation error #62