grimme-lab xtb-python issues

grimme-lab / xtb-python

Python API for the extended tight binding program package

https://xtb-python.readthedocs.io

GNU Lesser General Public License v3.0

99 stars 30 forks source link

issues

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cannot install xtb-python in conda

#117 httinh123 opened 1 week ago
0
Bump actions/download-artifact from 2 to 4.1.7 in /.github/workflows

#116 dependabot[bot] opened 1 month ago
0
[BUG] - Default settings cause a 10x performance decrease relative to `OMP_NUM_THREADS=1`

#115 coltonbh opened 2 months ago
3
xtb-python: patch meson build file

#114 hppritcha closed 4 months ago
1
xtb does not close file descriptors used in .set_output(filename)

#113 coltonbh opened 5 months ago
0
Added typing_extensions to dependencies.

#112 coltonbh opened 5 months ago
4
`typing_extentions` missing from dependencies.

#111 coltonbh opened 5 months ago
0
Highly Variable and Degraded Performance from PyPi installation

#110 coltonbh opened 5 months ago
0
Fixed incorrect hard coded version in __init.__py. Removed superfluou…

#109 coltonbh closed 3 months ago
1
Version Number Is Hardcoded Incorrectly in __init__.py

#108 coltonbh closed 3 months ago
0
Add charge and multiplicity as options to ASE calculator

#107 awvwgk opened 8 months ago
0
make geometric optimization in python

#106 thegodone opened 1 year ago
0
calculation that worked on 20.1 is failing on later versions

#105 stenczelt opened 1 year ago
3
Silence console output

#104 peastman opened 1 year ago
0
Please add HOMO, LUMO and H-L gap in `xtb.ase.calculator`

#103 pikakolendo02 opened 1 year ago
0
How is parallelism determined when installed with pip?

#102 joshkamm opened 1 year ago
0
Access to the atomic polarizabilities (e.g., GFN2)

#101 ghutchis closed 1 year ago
4
Suggestion: Clarify the distinction between `tblite` and `xtb-python` in the README

#100 Andrew-S-Rosen closed 1 year ago
2
Discrepancy between vibrational frequencies computed using `xtb` and `xtb-python` (but not with `tblite`)

#99 Andrew-S-Rosen opened 1 year ago
3
Memory Overflow of the ASE calculator

#98 jan-janssen opened 1 year ago
3
Unhandled xTB errors such as NaN energy, incorrect net charge, and huge partial charges

#97 jminuse opened 1 year ago
2
Add workflow for building wheels

#96 awvwgk closed 1 year ago
0
Update installation setup to a PEP517 build backend

#95 awvwgk closed 1 year ago
1
Added dockerfile to work in docker environment.

#94 civanescu closed 1 year ago
1
Installing with Conda isn't working

#93 civanescu closed 1 year ago
1
configure fails to find xtb because it only uses pkgconfig (with -Ddefault_library=shared)

#92 yurivict closed 1 year ago
2
Add CodeQL workflow for GitHub code scanning

#91 lgtm-com[bot] closed 1 year ago
0
ASE calculator implementation for the xtb program with implicit solvent model

#90 ruauar opened 1 year ago
0
Fails to import xtb.interface on MacOS (M1)

#89 jmargraf closed 1 year ago
2
Simplify build by switching to meson-python

#88 awvwgk closed 1 year ago
1
Document threading performance from conda-forge install

#87 awvwgk opened 1 year ago
0
M1 Mac Install error

#86 MKCarter closed 1 year ago
1
New Release

#85 jthorton closed 1 year ago
2
Fixed a typo in the Readme.md

#84 sNeves20 closed 2 years ago
1
Support cross-compilation

#83 awvwgk closed 2 years ago
1
Distribution for Mac M1

#82 stenczelt closed 1 year ago
7
Update meson_options to match xtb

#81 TyBalduf closed 2 years ago
1
Getting infinite forces when using the GFN0-xTB calculator for periodic system

#80 ShaunHan opened 2 years ago
0
Fix mypy of setVerbosity

#79 TyBalduf closed 2 years ago
1
atomic spin populations

#78 jackwebersdgr opened 2 years ago
7
Update version tags

#77 TyBalduf closed 2 years ago
1
Looking for (co-)maintainers

#76 awvwgk opened 2 years ago
10
Cannot load libmkl_avx512.so or libmkl_def.so

#75 Dnasiul closed 2 years ago
4
Add support for verbosity keyword

#74 jthorton closed 2 years ago
5
Expose verbosity setting via qcshema API

#73 jthorton closed 2 years ago
1
Unit of the position

#72 xiki-tempula closed 2 years ago
1
3 tests fail with ase and qcschema

#71 steenlysgaard closed 2 years ago
2
xtb-python on PyPI

#70 Andrew-S-Rosen closed 1 year ago
4
Update to xtb 6.4.1

#69 awvwgk closed 2 years ago
1
Cannot deepcopy the Atoms object post calculation

#68 Andrew-S-Rosen opened 2 years ago
2