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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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Parameters for B97-3c
#24
hebrewsnabla
closed
2 years ago
2
Looking for (co-)maintainers
#23
awvwgk
opened
2 years ago
0
ILP64 support
#22
dmejiar
closed
1 month ago
2
replace deprecated `make_directory` with `file(MAKE_DIRECTORY)`
#21
e-kwsm
closed
1 year ago
1
Switch to meson-python as build system
#20
awvwgk
closed
2 years ago
1
Update install-mod.py
#19
kjelljorner
closed
2 years ago
1
Add support for 1D and 2D periodic boundary conditions
#18
awvwgk
closed
2 years ago
1
Support PySCF
#17
awvwgk
closed
2 years ago
2
Build Python wheels for MacOS / Windows?
#16
awvwgk
closed
1 month ago
2
Update for mctc-lib 0.3.0
#15
awvwgk
closed
2 years ago
1
Dispersion energy not the same between s-dftd3 binary and dftd3.interface API
#14
ajz34
closed
2 years ago
3
Building with cmake with no internet connection
#13
pfebrer
closed
2 years ago
4
Core dump with omp reduction (GCC 11.2)
#12
bhourahine
closed
2 years ago
1
cmake looks for mstore but binaries aren't linked with it
#11
yurivict
closed
2 years ago
2
Default realspace cutoffs
#10
knikhil1995
closed
2 years ago
8
Add zero damping parameters from GMTKN55
#9
awvwgk
closed
2 years ago
0
Implement pairwise analysis for dispersion energy
#8
awvwgk
closed
2 years ago
1
Support 2D/1D periodic boundary conditions
#7
awvwgk
closed
2 years ago
0
Support for D3(op) damping scheme
#6
awvwgk
closed
2 years ago
0
Support for D3(CSO) damping function
#5
awvwgk
opened
2 years ago
0
Which dftd3 should one use?
#4
zerothi
closed
2 years ago
10
Conda package for Python API?
#3
kjelljorner
closed
3 years ago
10
oneapi package name change
#2
rscohn2
closed
3 years ago
0
add CI via GH actions
#1
awvwgk
closed
3 years ago
0
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