Closed Atulsingh17 closed 2 years ago
marioernestovaldes
commented
2 years ago I see you are running sudo pip3 install gmx-MMPBSA I don't recall seeing that in the installation instructions... A similar issue was already reported and solved... Please, follow carefully the installation instructions to avoid this kind of problem... let us know is the problem still persists after following the installation instructions...
cheers!
Atulsingh17
commented
2 years ago Hii Thanks for your response. I followed the installation instruction on given link. Everything worked fine till these commands.
conda update conda
conda create -n gmxMMPBSA python=3.9 -y -q
conda activate gmxMMPBSA
conda install -c conda-forge mpi4py ambertools compilers -y -q
python -m pip install git+https://github.com/ParmEd/ParmEd.git@16fb236
python -m pip install pyqt5
But when I run this command
python -m pip install gmx_MMPBSA
I got this error.
Atulsingh17
commented
2 years ago Hii again I think I have successfully installed gmx_mmpbsa by using these commands given by you in response to a researchgate question.
conda create --name AmberTools21 conda activate AmberTools21 conda install -c conda-forge mpi4py ambertools=21 compilers python -m pip install PyQt5 gmx_MMPBSA
Now when I run the test command gmx_MMPBSA_test -h in same environment its working normally as below.
(AmberTools21) shashank@shashank:~$ gmx_MMPBSA_test -h usage: gmx_MMPBSA_test [-h] [-v] [-t [{0,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,101} ...]] [-f FOLDER] [-r] [-ng] [-n NUM_PROCESSORS]
This program is part of gmx_MMPBSA and will allow you to run various gmx_MMPBSA examples easily.
optional arguments: -h, --help show this help message and exit -v, --version show program's version number and exit
Test options: -t [{0,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,101} ...] The level the test is going to be run at. Multiple systems and analysis can be run at the same time. Nr. of Sys
gmx_MMPBSA is an effort to implement the GB/PB and others calculations in GROMACS. Based on MMPBSA.py (version 16.0) and AmberTools20
But when I leave the environment I am getting this error.
shashank@shashank:~$ gmx_MMPBSA_test -h
Traceback (most recent call last):
File "/home/shashank/.local/bin/gmx_MMPBSA_test", line 5, in
Valdes-Tresanco-MS
commented
2 years ago I don't understand why if you are doing the procedure from scratch, you have installed packages like pandas, matplotlib, etc as gmx_MMPBSA dependencies. Although it is tedious, it is best to carry out everything from the beginning. Please follow these instructions as-is:
conda deactivateconda env remove -n gmxMMPBSAconda create -n gmxMMPBSA python=3.9 -y -q
conda activate gmxMMPBSA
conda install -c conda-forge mpi4py ambertools compilers -y -q
python -m pip install git+https://github.com/ParmEd/ParmEd.git@16fb236
python -m pip install pyqt5
python -m pip install gmx_MMPBSAIf this does not work, please try to install gmx_MMPBSA from conda follow these instructions:
conda deactivateconda env remove -n gmxMMPBSA
conda create -n gmxMMPBSA python=3.9 -y -q
conda activate gmxMMPBSA
conda install -c conda-forge gmx_mmpbsa
python -m pip install git+https://github.com/ParmEd/ParmEd.git@16fb236
python -m pip install pyqt5 Excellent... :+1:
But when I leave the environment I am getting this error.
Since gmx_MMPBSA is installed in a conda environment so you don't have compatibility issues with other packages or conflicts with environment variables, once you exit this environment, all configuration stops working. To make your work easier, you can create an alias that activates the environment in the following way...
add this line to your .bashrc
alias condammpbsa="conda activate gmxMMPBSA"
Note that the alias name must not be gmx_MMPBSA (executable) to avoid execution conflicts.
I will close this issue as it is solved. Feel free to open a new one if you require
Sincerely. Mario S
Valdes-Tresanco-MS
commented
2 years ago shashank@shashank:~$ gmx_MMPBSA_test -h Traceback (most recent call last): File "/home/shashank/.local/bin/gmx_MMPBSA_test", line 5, in from GMXMMPBSA.app import gmxmmpbsa_test File "/home/shashank/.local/lib/python3.7/site-packages/GMXMMPBSA/app.py", line 26, in from GMXMMPBSA.infofile import InfoFile File "/home/shashank/.local/lib/python3.7/site-packages/GMXMMPBSA/infofile.py", line 120 if rematch := inputre.match(line): ^ SyntaxError: invalid syntax
Now that I'm aware of it, please remove installations of gmx_MMPBSA that are not in an environment. Since it is bound to the python system, it may take precedence in execution, or conflict with its installation in the conda environment if the PYTHONPATH variable is set.
You can remove it using pip if you installed it with it or manually if necessary. Make sure you are not in the conda environment.
which pip should be something like /usr/bin/pip
pip uninstall gmx_MMPBSA
Atulsingh17
commented
2 years ago Thanks a lot. I appreciate your help.
AjitKrSingh08
commented
3 months ago @Valdes-Tresanco-MS I installed gmx_MMPBSA using the commands you shared:
conda create -n gmxMMPBSA python=3.9 -y -q
conda activate gmxMMPBSA
conda install -c conda-forge gmx_mmpbsa
python -m pip install git+https://github.com/ParmEd/ParmEd.git@16fb236
python -m pip install pyqt5
everything looks fine, and I was able to do MMPBSA/MMGBSA analysis for my system, although when I tried calculating Interaction Entropy it shows error:
Traceback (most recent call last):
File "/home/anupam/.local/bin/gmx_MMPBSA_ana", line 8, in
If anyone can guide me on this.
Valdes-Tresanco-MS
commented
3 months ago @AjitKrSingh08 Please, open a new issue since this one was solved a time ago
Hii I was installing gmx_mmpbsa and ran into this problem. Kindly help.
sudo pip3 install gmx-MMPBSA WARNING: pip is being invoked by an old script wrapper. This will fail in a future version of pip. Please see https://github.com/pypa/pip/issues/5599 for advice on fixing the underlying issue. To avoid this problem you can invoke Python with '-m pip' instead of running pip directly. WARNING: The directory '/home/shashank/.cache/pip' or its parent directory is not owned or is not writable by the current user. The cache has been disabled. Check the permissions and owner of that directory. If executing pip with sudo, you should use sudo's -H flag. Collecting gmx-MMPBSA Downloading gmx_MMPBSA-1.5.0.1-py3-none-any.whl (1.7 MB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 1.7/1.7 MB 1.6 MB/s eta 0:00:00 Collecting h5py Downloading h5py-3.6.0-cp37-cp37m-manylinux_2_12_x86_64.manylinux2010_x86_64.whl (4.1 MB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 4.1/4.1 MB 1.9 MB/s eta 0:00:00 Collecting scipy>=1.6.1 Downloading scipy-1.7.3-cp37-cp37m-manylinux_2_12_x86_64.manylinux2010_x86_64.whl (38.1 MB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 38.1/38.1 MB 1.9 MB/s eta 0:00:00 Collecting matplotlib Downloading matplotlib-3.5.1-cp37-cp37m-manylinux_2_5_x86_64.manylinux1_x86_64.whl (11.2 MB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 11.2/11.2 MB 1.9 MB/s eta 0:00:00 Collecting mpi4py>=3.1.3 Downloading mpi4py-3.1.3.tar.gz (2.5 MB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 2.5/2.5 MB 1.9 MB/s eta 0:00:00 Installing build dependencies ... done Getting requirements to build wheel ... done Preparing metadata (pyproject.toml) ... done Collecting pandas>=1.2.2 Downloading pandas-1.3.5-cp37-cp37m-manylinux_2_17_x86_64.manylinux2014_x86_64.whl (11.3 MB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 11.3/11.3 MB 1.9 MB/s eta 0:00:00 Collecting seaborn>=0.11.1 Downloading seaborn-0.11.2-py3-none-any.whl (292 kB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 292.8/292.8 KB 2.9 MB/s eta 0:00:00 Requirement already satisfied: pytz>=2017.3 in /usr/lib/python3/dist-packages (from pandas>=1.2.2->gmx-MMPBSA) (2018.3) Collecting python-dateutil>=2.7.3 Downloading python_dateutil-2.8.2-py2.py3-none-any.whl (247 kB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 247.7/247.7 KB 2.6 MB/s eta 0:00:00 Collecting numpy>=1.17.3 Downloading numpy-1.21.5-cp37-cp37m-manylinux_2_12_x86_64.manylinux2010_x86_64.whl (15.7 MB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 15.7/15.7 MB 1.9 MB/s eta 0:00:00 Collecting pyparsing>=2.2.1 Downloading pyparsing-3.0.7-py3-none-any.whl (98 kB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 98.0/98.0 KB 11.4 MB/s eta 0:00:00 Collecting packaging>=20.0 Downloading packaging-21.3-py3-none-any.whl (40 kB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 40.8/40.8 KB 21.9 MB/s eta 0:00:00 Collecting fonttools>=4.22.0 Downloading fonttools-4.29.1-py3-none-any.whl (895 kB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 895.5/895.5 KB 2.0 MB/s eta 0:00:00 Collecting cycler>=0.10 Downloading cycler-0.11.0-py3-none-any.whl (6.4 kB) Collecting kiwisolver>=1.0.1 Downloading kiwisolver-1.3.2-cp37-cp37m-manylinux_2_5_x86_64.manylinux1_x86_64.whl (1.1 MB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 1.1/1.1 MB 1.9 MB/s eta 0:00:00 Collecting pillow>=6.2.0 Downloading Pillow-9.0.1-cp37-cp37m-manylinux_2_17_x86_64.manylinux2014_x86_64.whl (4.3 MB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 4.3/4.3 MB 1.9 MB/s eta 0:00:00 Collecting cached-property Downloading cached_property-1.5.2-py2.py3-none-any.whl (7.6 kB) Requirement already satisfied: six>=1.5 in /usr/lib/python3/dist-packages (from python-dateutil>=2.7.3->pandas>=1.2.2->gmx-MMPBSA) (1.11.0) Building wheels for collected packages: mpi4py Building wheel for mpi4py (pyproject.toml) ... error error: subprocess-exited-with-error
× Building wheel for mpi4py (pyproject.toml) did not run successfully. │ exit code: 1 ╰─> [227 lines of output] running bdist_wheel running build running build_src running build_py creating build creating build/lib.linux-x86_64-3.7 creating build/lib.linux-x86_64-3.7/mpi4py copying src/mpi4py/bench.py -> build/lib.linux-x86_64-3.7/mpi4py copying src/mpi4py/init.py -> build/lib.linux-x86_64-3.7/mpi4py copying src/mpi4py/run.py -> build/lib.linux-x86_64-3.7/mpi4py copying src/mpi4py/main.py -> build/lib.linux-x86_64-3.7/mpi4py creating build/lib.linux-x86_64-3.7/mpi4py/futures copying src/mpi4py/futures/_core.py -> build/lib.linux-x86_64-3.7/mpi4py/futures copying src/mpi4py/futures/init.py -> build/lib.linux-x86_64-3.7/mpi4py/futures copying src/mpi4py/futures/main.py -> build/lib.linux-x86_64-3.7/mpi4py/futures copying src/mpi4py/futures/server.py -> build/lib.linux-x86_64-3.7/mpi4py/futures copying src/mpi4py/futures/pool.py -> build/lib.linux-x86_64-3.7/mpi4py/futures copying src/mpi4py/futures/_base.py -> build/lib.linux-x86_64-3.7/mpi4py/futures copying src/mpi4py/futures/_lib.py -> build/lib.linux-x86_64-3.7/mpi4py/futures copying src/mpi4py/futures/aplus.py -> build/lib.linux-x86_64-3.7/mpi4py/futures creating build/lib.linux-x86_64-3.7/mpi4py/util copying src/mpi4py/util/pkl5.py -> build/lib.linux-x86_64-3.7/mpi4py/util copying src/mpi4py/util/init.py -> build/lib.linux-x86_64-3.7/mpi4py/util copying src/mpi4py/util/dtlib.py -> build/lib.linux-x86_64-3.7/mpi4py/util copying src/mpi4py/py.typed -> build/lib.linux-x86_64-3.7/mpi4py copying src/mpi4py/main.pyi -> build/lib.linux-x86_64-3.7/mpi4py copying src/mpi4py/run.pyi -> build/lib.linux-x86_64-3.7/mpi4py copying src/mpi4py/MPI.pyi -> build/lib.linux-x86_64-3.7/mpi4py copying src/mpi4py/bench.pyi -> build/lib.linux-x86_64-3.7/mpi4py copying src/mpi4py/init.pyi -> build/lib.linux-x86_64-3.7/mpi4py copying src/mpi4py/dl.pyi -> build/lib.linux-x86_64-3.7/mpi4py copying src/mpi4py/init.pxd -> build/lib.linux-x86_64-3.7/mpi4py copying src/mpi4py/MPI.pxd -> build/lib.linux-x86_64-3.7/mpi4py copying src/mpi4py/libmpi.pxd -> build/lib.linux-x86_64-3.7/mpi4py creating build/lib.linux-x86_64-3.7/mpi4py/include creating build/lib.linux-x86_64-3.7/mpi4py/include/mpi4py copying src/mpi4py/include/mpi4py/mpi4py.h -> build/lib.linux-x86_64-3.7/mpi4py/include/mpi4py copying src/mpi4py/include/mpi4py/mpi4py.MPI_api.h -> build/lib.linux-x86_64-3.7/mpi4py/include/mpi4py copying src/mpi4py/include/mpi4py/mpi4py.MPI.h -> build/lib.linux-x86_64-3.7/mpi4py/include/mpi4py copying src/mpi4py/include/mpi4py/mpi4py.i -> build/lib.linux-x86_64-3.7/mpi4py/include/mpi4py copying src/mpi4py/include/mpi4py/mpi.pxi -> build/lib.linux-x86_64-3.7/mpi4py/include/mpi4py copying src/mpi4py/futures/main.pyi -> build/lib.linux-x86_64-3.7/mpi4py/futures copying src/mpi4py/futures/pool.pyi -> build/lib.linux-x86_64-3.7/mpi4py/futures copying src/mpi4py/futures/init.pyi -> build/lib.linux-x86_64-3.7/mpi4py/futures copying src/mpi4py/futures/_lib.pyi -> build/lib.linux-x86_64-3.7/mpi4py/futures copying src/mpi4py/futures/server.pyi -> build/lib.linux-x86_64-3.7/mpi4py/futures copying src/mpi4py/futures/_core.pyi -> build/lib.linux-x86_64-3.7/mpi4py/futures copying src/mpi4py/futures/aplus.pyi -> build/lib.linux-x86_64-3.7/mpi4py/futures copying src/mpi4py/util/init.pyi -> build/lib.linux-x86_64-3.7/mpi4py/util copying src/mpi4py/util/dtlib.pyi -> build/lib.linux-x86_64-3.7/mpi4py/util copying src/mpi4py/util/pkl5.pyi -> build/lib.linux-x86_64-3.7/mpi4py/util running build_clib MPI configuration: [mpi] from 'mpi.cfg' MPI C compiler: /usr/bin/mpicc MPI C++ compiler: /usr/bin/mpicxx MPI F compiler: /usr/bin/mpifort MPI F90 compiler: /usr/bin/mpif90 MPI F77 compiler: /usr/bin/mpif77 checking for library 'lmpe' ... /usr/bin/mpicc -pthread -Wno-unused-result -Wsign-compare -DNDEBUG -g -fwrapv -O2 -Wall -g -fstack-protector-strong -Wformat -Werror=format-security -g -fwrapv -O2 -fPIC -c _configtest.c -o _configtest.o /usr/bin/mpicc -pthread _configtest.o -llmpe -o _configtest /usr/bin/ld: cannot find -llmpe collect2: error: ld returned 1 exit status failure. removing: _configtest.c _configtest.o building 'mpe' dylib library creating build/temp.linux-x86_64-3.7 creating build/temp.linux-x86_64-3.7/src creating build/temp.linux-x86_64-3.7/src/lib-pmpi /usr/bin/mpicc -pthread -Wno-unused-result -Wsign-compare -DNDEBUG -g -fwrapv -O2 -Wall -g -fstack-protector-strong -Wformat -Werror=format-security -g -fwrapv -O2 -fPIC -c src/lib-pmpi/mpe.c -o build/temp.linux-x86_64-3.7/src/lib-pmpi/mpe.o creating build/lib.linux-x86_64-3.7/mpi4py/lib-pmpi /usr/bin/mpicc -pthread -shared -Wl,-O1 -Wl,-Bsymbolic-functions -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,--no-as-needed build/temp.linux-x86_64-3.7/src/lib-pmpi/mpe.o -o build/lib.linux-x86_64-3.7/mpi4py/lib-pmpi/libmpe.so checking for library 'vt-mpi' ... /usr/bin/mpicc -pthread -Wno-unused-result -Wsign-compare -DNDEBUG -g -fwrapv -O2 -Wall -g -fstack-protector-strong -Wformat -Werror=format-security -g -fwrapv -O2 -fPIC -c _configtest.c -o _configtest.o /usr/bin/mpicc -pthread _configtest.o -lvt-mpi -o _configtest /usr/bin/ld: cannot find -lvt-mpi collect2: error: ld returned 1 exit status failure. removing: _configtest.c _configtest.o checking for library 'vt.mpi' ... /usr/bin/mpicc -pthread -Wno-unused-result -Wsign-compare -DNDEBUG -g -fwrapv -O2 -Wall -g -fstack-protector-strong -Wformat -Werror=format-security -g -fwrapv -O2 -fPIC -c _configtest.c -o _configtest.o /usr/bin/mpicc -pthread _configtest.o -lvt.mpi -o _configtest /usr/bin/ld: cannot find -lvt.mpi collect2: error: ld returned 1 exit status failure. removing: _configtest.c _configtest.o building 'vt' dylib library /usr/bin/mpicc -pthread -Wno-unused-result -Wsign-compare -DNDEBUG -g -fwrapv -O2 -Wall -g -fstack-protector-strong -Wformat -Werror=format-security -g -fwrapv -O2 -fPIC -c src/lib-pmpi/vt.c -o build/temp.linux-x86_64-3.7/src/lib-pmpi/vt.o /usr/bin/mpicc -pthread -shared -Wl,-O1 -Wl,-Bsymbolic-functions -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,--no-as-needed build/temp.linux-x86_64-3.7/src/lib-pmpi/vt.o -o build/lib.linux-x86_64-3.7/mpi4py/lib-pmpi/libvt.so checking for library 'vt-mpi' ... /usr/bin/mpicc -pthread -Wno-unused-result -Wsign-compare -DNDEBUG -g -fwrapv -O2 -Wall -g -fstack-protector-strong -Wformat -Werror=format-security -g -fwrapv -O2 -fPIC -c _configtest.c -o _configtest.o /usr/bin/mpicc -pthread _configtest.o -lvt-mpi -o _configtest /usr/bin/ld: cannot find -lvt-mpi collect2: error: ld returned 1 exit status failure. removing: _configtest.c _configtest.o checking for library 'vt.mpi' ... /usr/bin/mpicc -pthread -Wno-unused-result -Wsign-compare -DNDEBUG -g -fwrapv -O2 -Wall -g -fstack-protector-strong -Wformat -Werror=format-security -g -fwrapv -O2 -fPIC -c _configtest.c -o _configtest.o /usr/bin/mpicc -pthread _configtest.o -lvt.mpi -o _configtest /usr/bin/ld: cannot find -lvt.mpi collect2: error: ld returned 1 exit status failure. removing: _configtest.c _configtest.o building 'vt-mpi' dylib library /usr/bin/mpicc -pthread -Wno-unused-result -Wsign-compare -DNDEBUG -g -fwrapv -O2 -Wall -g -fstack-protector-strong -Wformat -Werror=format-security -g -fwrapv -O2 -fPIC -c src/lib-pmpi/vt-mpi.c -o build/temp.linux-x86_64-3.7/src/lib-pmpi/vt-mpi.o /usr/bin/mpicc -pthread -shared -Wl,-O1 -Wl,-Bsymbolic-functions -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,--no-as-needed build/temp.linux-x86_64-3.7/src/lib-pmpi/vt-mpi.o -o build/lib.linux-x86_64-3.7/mpi4py/lib-pmpi/libvt-mpi.so checking for library 'vt-hyb' ... /usr/bin/mpicc -pthread -Wno-unused-result -Wsign-compare -DNDEBUG -g -fwrapv -O2 -Wall -g -fstack-protector-strong -Wformat -Werror=format-security -g -fwrapv -O2 -fPIC -c _configtest.c -o _configtest.o /usr/bin/mpicc -pthread _configtest.o -lvt-hyb -o _configtest /usr/bin/ld: cannot find -lvt-hyb collect2: error: ld returned 1 exit status failure. removing: _configtest.c _configtest.o checking for library 'vt.ompi' ... /usr/bin/mpicc -pthread -Wno-unused-result -Wsign-compare -DNDEBUG -g -fwrapv -O2 -Wall -g -fstack-protector-strong -Wformat -Werror=format-security -g -fwrapv -O2 -fPIC -c _configtest.c -o _configtest.o /usr/bin/mpicc -pthread _configtest.o -lvt.ompi -o _configtest /usr/bin/ld: cannot find -lvt.ompi collect2: error: ld returned 1 exit status failure. removing: _configtest.c _configtest.o building 'vt-hyb' dylib library /usr/bin/mpicc -pthread -Wno-unused-result -Wsign-compare -DNDEBUG -g -fwrapv -O2 -Wall -g -fstack-protector-strong -Wformat -Werror=format-security -g -fwrapv -O2 -fPIC -c src/lib-pmpi/vt-hyb.c -o build/temp.linux-x86_64-3.7/src/lib-pmpi/vt-hyb.o /usr/bin/mpicc -pthread -shared -Wl,-O1 -Wl,-Bsymbolic-functions -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,--no-as-needed build/temp.linux-x86_64-3.7/src/lib-pmpi/vt-hyb.o -o build/lib.linux-x86_64-3.7/mpi4py/lib-pmpi/libvt-hyb.so running build_ext MPI configuration: [mpi] from 'mpi.cfg' MPI C compiler: /usr/bin/mpicc MPI C++ compiler: /usr/bin/mpicxx MPI F compiler: /usr/bin/mpifort MPI F90 compiler: /usr/bin/mpif90 MPI F77 compiler: /usr/bin/mpif77 checking for dlopen() availability ... checking for header 'dlfcn.h' ... x86_64-linux-gnu-gcc -pthread -Wno-unused-result -Wsign-compare -DNDEBUG -g -fwrapv -O2 -Wall -g -fstack-protector-strong -Wformat -Werror=format-security -g -fwrapv -O2 -fPIC -I/usr/include/python3.7m -c _configtest.c -o _configtest.o success! removing: _configtest.c _configtest.o success! checking for library 'dl' ... x86_64-linux-gnu-gcc -pthread -Wno-unused-result -Wsign-compare -DNDEBUG -g -fwrapv -O2 -Wall -g -fstack-protector-strong -Wformat -Werror=format-security -g -fwrapv -O2 -fPIC -I/usr/include/python3.7m -c _configtest.c -o _configtest.o x86_64-linux-gnu-gcc -pthread _configtest.o -Lbuild/temp.linux-x86_64-3.7 -ldl -o _configtest success! removing: _configtest.c _configtest.o _configtest checking for function 'dlopen' ... x86_64-linux-gnu-gcc -pthread -Wno-unused-result -Wsign-compare -DNDEBUG -g -fwrapv -O2 -Wall -g -fstack-protector-strong -Wformat -Werror=format-security -g -fwrapv -O2 -fPIC -I/usr/include/python3.7m -c _configtest.c -o _configtest.o x86_64-linux-gnu-gcc -pthread _configtest.o -Lbuild/temp.linux-x86_64-3.7 -ldl -o _configtest success! removing: _configtest.c _configtest.o _configtest building 'mpi4py.dl' extension x86_64-linux-gnu-gcc -pthread -Wno-unused-result -Wsign-compare -DNDEBUG -g -fwrapv -O2 -Wall -g -fstack-protector-strong -Wformat -Werror=format-security -g -fwrapv -O2 -fPIC -DHAVE_DLFCN_H=1 -DHAVE_DLOPEN=1 -I/usr/include/python3.7m -c src/dynload.c -o build/temp.linux-x86_64-3.7/src/dynload.o src/dynload.c:5:10: fatal error: Python.h: No such file or directory
include "Python.h"
note: This error originates from a subprocess, and is likely not a problem with pip. ERROR: Failed building wheel for mpi4py Failed to build mpi4py ERROR: Could not build wheels for mpi4py, which is required to install pyproject.toml-based projects