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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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Fortran API example requires updating in the documentation
#105
AlexBuccheri
opened
5 days ago
0
Add citations for damping parameters
#104
awvwgk
closed
2 weeks ago
1
Add more D3(BJ) parametrizations
#103
foxtran
closed
3 weeks ago
1
Make OpenMP a feature dependent on compiler support
#102
awvwgk
opened
3 weeks ago
1
Compilation error with meson and gfortran14 on mac Sonoma
#101
AlexBuccheri
closed
3 weeks ago
2
Update documentation
#100
awvwgk
closed
3 weeks ago
1
--gradfile to create dftd3.json and dftd3.txt at the single run
#99
foxtran
closed
3 weeks ago
1
With --json, --grad should not accept extra argument
#98
foxtran
closed
3 weeks ago
1
Top-level README: Running simple-dftd3 from the CLI Instructions Fail
#97
AlexBuccheri
closed
3 weeks ago
5
Top-level README Instructions for Building Docs
#96
AlexBuccheri
closed
3 weeks ago
0
Top-Level Documentation on Building and Linking with CMake
#95
AlexBuccheri
opened
3 weeks ago
1
More functionals from 10.1002/jcc.23391
#94
foxtran
closed
3 weeks ago
3
dRPA75-D3(BJ) and SCS-dRPA75-D3(BJ) from MRCC
#93
foxtran
opened
3 weeks ago
3
DSD-PBEP86-D3BJ from 10.1039/c1cp22592h
#92
foxtran
closed
3 weeks ago
0
New D3(BJ) parametrizations
#91
foxtran
closed
3 weeks ago
2
Add citations for parameters
#90
foxtran
closed
2 weeks ago
1
instructions on how to install ninja, CMake, fpm, and other package build approaches.
#89
shahmoradi
closed
3 weeks ago
2
Complete example source codes with build scripts
#88
shahmoradi
opened
3 weeks ago
1
Coefficients for dRPA75-D3BJ are not implemented
#87
foxtran
closed
3 weeks ago
1
Coefficients for PW91 are not implemented
#86
foxtran
closed
3 weeks ago
0
Do not override grad_output at the end of arguments parsing
#85
foxtran
closed
3 weeks ago
1
--grad file.out creates dftd3.txt instead of file.out
#84
foxtran
closed
3 weeks ago
0
Deprecate setuptools support in favor of meson-python
#83
awvwgk
opened
1 month ago
0
Enable build for Python 3.13
#82
awvwgk
closed
1 month ago
1
Update to version 1.1.1
#81
awvwgk
closed
1 month ago
1
Wheels for Python 3.12
#80
wangenau
closed
1 month ago
5
Fix python3.12 build failure
#79
wangenau
closed
1 month ago
1
Fixes invalid escape sequences
#78
jevandezande
closed
1 month ago
1
Workarounds for Cray compilers
#77
fedepedron
closed
2 months ago
1
Workaround for Cray Compilers
#76
fedepedron
closed
2 months ago
1
Disable contribution from specific atoms
#75
tgmaxson
opened
2 months ago
3
Fix periodic PySCF calculations
#74
aizvorski
closed
2 months ago
1
Periodic systems calculated as non-periodic in PySCF
#73
aizvorski
closed
2 months ago
1
PySCF interface retrieves incorrect atomic numbers if ECPs are used
#72
awvwgk
closed
2 months ago
1
Add damping parameters for revDSD double hybrid functionals
#71
awvwgk
closed
3 months ago
1
Add parameters for revDSD double hybrid functionals
#70
awvwgk
closed
3 months ago
0
Implement Ewald summation for two body dispersion energy
#69
awvwgk
opened
4 months ago
0
[Defaults] ASE DFTD3 and Simple-DFTD3 disagree?
#68
tgmaxson
closed
2 months ago
1
Add documentation for using command line interface
#67
awvwgk
closed
2 months ago
0
Add paper references for packages using s-dftd3
#66
awvwgk
closed
4 months ago
1
Add workflow based on cibuildwheels
#65
awvwgk
closed
4 months ago
1
Add installation instructions for Nix
#64
awvwgk
opened
4 months ago
0
Remove unused BLAS dependency from project
#63
awvwgk
closed
4 months ago
1
Building wheels with Python 3.12 fails
#62
awvwgk
closed
1 month ago
2
Update codecov workflow and actions
#61
awvwgk
closed
4 months ago
1
Update list of users and implementations
#60
awvwgk
closed
4 months ago
0
Update CI workflow
#59
awvwgk
closed
4 months ago
0
Enable C language in case we link with MKL
#58
awvwgk
closed
4 months ago
0
MacOS CI tests are failing.
#57
awvwgk
closed
4 months ago
0
ffibuilder script not compatible with Python 3.12
#56
awvwgk
closed
4 months ago
1
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