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dftd3
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simple-dftd3
reimplementation of the DFT-D3 program
https://dftd3.readthedocs.io
GNU Lesser General Public License v3.0
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19
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PySCF interface retrieves incorrect atomic numbers if ECPs are used
#72
awvwgk
opened
1 day ago
0
Add damping parameters for revDSD double hybrid functionals
#71
awvwgk
closed
2 weeks ago
1
Add parameters for revDSD double hybrid functionals
#70
awvwgk
closed
2 weeks ago
0
Implement Ewald summation for two body dispersion energy
#69
awvwgk
opened
3 weeks ago
0
[Bug / Defaults] ASE DFTD3 and Simple-DFTD3 disagree?
#68
tgmaxson
opened
3 weeks ago
1
Add documentation for using command line interface
#67
awvwgk
opened
1 month ago
0
Add paper references for packages using s-dftd3
#66
awvwgk
closed
1 month ago
1
Add workflow based on cibuildwheels
#65
awvwgk
closed
1 month ago
1
Add installation instructions for Nix
#64
awvwgk
opened
1 month ago
0
Remove unused BLAS dependency from project
#63
awvwgk
closed
1 month ago
1
Building wheels with Python 3.12 fails
#62
awvwgk
opened
1 month ago
2
Update codecov workflow and actions
#61
awvwgk
closed
1 month ago
1
Update list of users and implementations
#60
awvwgk
closed
1 month ago
0
Update CI workflow
#59
awvwgk
closed
1 month ago
0
Enable C language in case we link with MKL
#58
awvwgk
closed
1 month ago
0
MacOS CI tests are failing.
#57
awvwgk
closed
1 month ago
0
ffibuilder script not compatible with Python 3.12
#56
awvwgk
closed
1 month ago
1
Binary distribution for Python 3.12
#55
tvogels
closed
1 month ago
0
release serial pypi version?
#54
wxj6000
closed
1 month ago
2
Release version 1.1.0
#53
awvwgk
opened
6 months ago
1
Update interface for gradient for PySCF 2.4
#52
sunqm
closed
6 months ago
2
Add config for RTD
#51
awvwgk
closed
7 months ago
1
Build with CMake + GCC + MKL fails without enabling C language
#50
foxtran
closed
1 month ago
0
parallel evaluation
#49
davkovacs
closed
1 month ago
1
Implementation of Actinides.
#48
lukaswittmann
closed
7 months ago
6
Fix build workflow
#47
marvinfriede
closed
6 months ago
1
Print atomic dispersion energies
#46
marvinfriede
closed
11 months ago
1
What is the relationship of this project and https://github.com/awvwgk/simple-dftd3
#45
yurivict
closed
11 months ago
2
Add pass-through arguments and allow setting parameters in PySCF wrapper
#44
awvwgk
closed
11 months ago
1
Release version 1.0.0
#43
awvwgk
closed
11 months ago
0
Add PySCF B3LYP variant names and DM21 functionals
#42
awvwgk
closed
12 months ago
1
Reliability of combining simple DFT-D3 and VASP with ASE interface?
#41
qiuyunze
closed
1 year ago
2
Provide flexible PySCF wrapper to set custom damping parameters
#40
awvwgk
closed
11 months ago
0
Include damping parameters for DM21 models
#39
awvwgk
closed
12 months ago
1
PySCF: Add support for recording dispersion energy
#38
awvwgk
closed
1 year ago
1
PySCF: Register dispersion energy in mf.scf_summary["dispersion"]
#37
awvwgk
closed
1 year ago
0
installation by pip is broken
#36
GengSS
closed
1 year ago
4
pairwise analysis inconsistent in d3 forks
#35
loriab
closed
1 year ago
3
Add CodeQL workflow for GitHub code scanning
#34
lgtm-com[bot]
closed
1 year ago
0
Bump to version 0.7.0
#32
awvwgk
closed
1 year ago
1
Release version 1.0.0
#33
awvwgk
closed
11 months ago
0
Use conda-forge instead of PyPI to provision sdist workflow
#31
awvwgk
closed
1 year ago
1
sdist workflow is broken
#30
awvwgk
closed
1 year ago
2
Mark Python source installation as non-pure
#29
awvwgk
closed
1 year ago
1
Use consistent s9 parameters in parameters file
#28
awvwgk
closed
1 year ago
1
default for s9 in dftd3
#27
loriab
closed
1 year ago
2
Add parameters for B97-3c
#26
hebrewsnabla
closed
1 year ago
4
Error due to location of _libdftd3.cpython-xxx.so
#25
hebrewsnabla
closed
1 year ago
3
Parameters for B97-3c
#24
hebrewsnabla
closed
1 year ago
2
Looking for (co-)maintainers
#23
awvwgk
opened
2 years ago
0
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