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dftbplus
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skprogs
Basic programs for generating Slater-Koster files for the DFTB-method
GNU Lesser General Public License v3.0
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There is another sktools
#101
andrewshyichuk
opened
3 hours ago
0
The degree of compatibility with LibXC / other functionals
#100
andrewshyichuk
opened
23 hours ago
1
Exponents?
#99
andrewshyichuk
opened
23 hours ago
1
Tests do not work due to missing sktools.oldskfile / OldSKFile
#98
andrewshyichuk
opened
23 hours ago
4
Migrate sktool's setup.cfg to pyproject.toml
#97
vanderhe
opened
4 weeks ago
3
Update example
#96
vanderhe
opened
1 month ago
0
Implement multipole integrals
#95
vanderhe
opened
2 months ago
0
MPI-parallelization of sktwocnt
#94
vanderhe
opened
2 months ago
1
Work around numerical instability of the mio N example
#93
vanderhe
opened
2 months ago
1
Problematic nitrogen basis in examples
#92
vanderhe
opened
2 months ago
0
Automatic unit numbers
#91
vanderhe
closed
3 months ago
0
Woods-Saxon confinement
#90
vanderhe
opened
3 months ago
14
Implement Woods-Saxon confinement
#89
samtsevich
opened
3 months ago
0
Add support for mGGA, SAP guess, orbital rotation gradient
#88
alexmaryewski
opened
3 months ago
8
Mixer modernisation
#87
vanderhe
closed
4 months ago
1
Update CI workflows
#86
vanderhe
closed
5 months ago
0
Fix element name convention
#85
aradi
closed
4 months ago
2
Remove superfluous #:endif directive
#84
vanderhe
closed
5 months ago
0
Manual input location for collectspinw
#83
vanderhe
closed
5 months ago
0
Fix description of collectwavecoeffs
#82
vanderhe
closed
5 months ago
2
Fix description of collectwavecoeffs
#81
vanderhe
closed
5 months ago
0
Infrastructure update
#80
vanderhe
closed
5 months ago
0
Upgrade to fypp v3.2
#79
vanderhe
closed
5 months ago
1
Fix bug when parsing occupations
#78
vanderhe
closed
6 months ago
0
Mismatch between specified total charge and occupations
#77
by-student-2017
closed
6 months ago
5
Clean up functional selection
#76
vanderhe
closed
5 months ago
0
Fix bug in sktwocnt for the global hybrid B3LYP
#75
vanderhe
closed
6 months ago
0
Fix collectwavecoeffs config file parsing
#74
vanderhe
closed
6 months ago
0
There is no way to specify path to `skdef.hsd` file as an input to `collectspinw` script
#73
samtsevich
closed
5 months ago
0
Utility for Slater exponent generation
#72
vanderhe
closed
9 months ago
0
Update CI workflow
#71
vanderhe
closed
10 months ago
0
Prevent parsing multiple config files
#70
vanderhe
closed
10 months ago
1
Substitute distutils in regression testing infrastructure
#69
vanderhe
closed
11 months ago
0
Remove reference to non-existent README file
#68
vanderhe
closed
11 months ago
3
An update of `skdef` dictionary does not update `OnecenterParameters` and `TwocenterParameters` fields
#67
samtsevich
closed
9 months ago
1
Handle valence shell configuration errors more gracefully
#66
vanderhe
closed
12 months ago
0
Sktools miss README
#65
vanderhe
closed
11 months ago
0
Extend readme to include libXC installation
#64
vanderhe
closed
1 year ago
1
sktools calling issue in skprogs
#63
RameshwarKumawat
closed
1 year ago
1
License file
#62
vanderhe
closed
1 year ago
1
Versioning of sktools
#61
vanderhe
closed
1 year ago
0
Total energy broken for ZORA enabled runs
#60
vanderhe
opened
1 year ago
0
Approximate average local potential
#59
vanderhe
closed
1 year ago
2
Install doesn't work
#58
bhourahine
opened
1 year ago
0
Add direct reference to paper in notes
#57
bhourahine
closed
1 year ago
0
Simple hints for libXC requirements
#56
bhourahine
closed
1 year ago
4
Cleanup
#55
vanderhe
closed
1 year ago
0
Recipes infrastructure
#54
vanderhe
closed
1 year ago
1
Handle non converged SCF cycles more gracefully
#53
vanderhe
closed
1 year ago
0
Handle non converged SCF cycles more gracefully
#52
vanderhe
closed
1 year ago
0
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