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nwchemgit
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nwchem
NWChem: Open Source High-Performance Computational Chemistry
http://nwchemgit.github.io
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BSSE sodft fix
#1052
edoapra
closed
3 days ago
0
bsse sodft QA test
#1051
edoapra
closed
4 days ago
0
fix for bsse and so-dft
#1050
edoapra
closed
4 days ago
0
task bsse not compatible with sodft
#1049
edoapra
opened
4 days ago
0
BSE updates from master
#1048
edoapra
closed
5 days ago
0
updates from the basis set exchange
#1047
edoapra
closed
5 days ago
0
Nwc sym
#1046
lachlanbelcher
closed
1 week ago
1
update from master
#1045
edoapra
closed
1 week ago
0
syncing up nwpw changes from bylaska
#1044
ebylaska
closed
1 week ago
1
updates
#1043
edoapra
closed
1 week ago
0
fix for https://github.com/nwchemgit/nwchem/issues/1037
#1042
edoapra
closed
1 week ago
0
Nwc sym
#1041
lachlanbelcher
closed
2 weeks ago
2
Updates
#1040
edoapra
closed
2 weeks ago
0
update for basis tag handling
#1039
edoapra
closed
2 weeks ago
0
Updates
#1038
edoapra
closed
2 weeks ago
0
ECP atom label incorrectly applied
#1037
edoapra
closed
4 days ago
0
apply the transpose elimination trick to EOMCCSD
#1036
jeffhammond
opened
1 month ago
0
OneAPI 2025
#1035
edoapra
closed
1 month ago
0
OneAPI 2025
#1034
edoapra
closed
1 month ago
0
conditionalize -cuda flag on PGI/NV compiler
#1033
jeffhammond
closed
1 month ago
0
fix peigs warnings
#1032
jeffhammond
closed
1 month ago
1
fix for VEM optimization issue
#1031
edoapra
closed
1 month ago
0
VEM TDDFT optimizations fail after the first gradient
#1030
edoapra
opened
1 month ago
1
CCSD_T2_7 GPU support
#1029
jeffhammond
closed
1 month ago
3
tce:readint does not seem to work for all cases
#1028
jeffhammond
opened
1 month ago
0
CCSD_T2_8 DGEMM w/ CUBLAS
#1027
jeffhammond
closed
1 month ago
6
updates from master
#1026
edoapra
closed
1 month ago
0
update
#1025
edoapra
closed
1 month ago
0
remove obsolete and incorrect versions of TRPDRV
#1023
jeffhammond
closed
1 month ago
4
0:autoz bonds: too many internals:Received an Error in Communication
#1022
divyavani01
closed
1 month ago
1
slurm fix
#1021
edoapra
closed
1 month ago
0
Error on DFT energy calculation
#1020
nazlicarpa
closed
1 month ago
4
Example of single point energy calculation failed
#1019
kluophysics
closed
1 month ago
5
Little issue with BQ printing
#1018
chemsh
opened
2 months ago
3
property ; all ; end should not include invalid options
#1017
jeffhammond
opened
2 months ago
0
MPICH update
#1016
edoapra
closed
2 months ago
0
Many tests fail
#1015
yurivict
opened
2 months ago
7
update from master
#1014
edoapra
closed
2 months ago
0
fix for contrib script getfiles.nwchem
#1013
edoapra
closed
2 months ago
0
cat fails with "No such file or directory" and "Permission denied" during build, but the build continues
#1012
yurivict
closed
2 months ago
5
Dead URL in contrib/getfiles.nwchem for dftd3.tgz
#1011
yurivict
closed
2 months ago
1
README for 7.2.3
#1010
edoapra
closed
3 months ago
0
fix for TOPDIR in tar files
#1009
edoapra
closed
3 months ago
0
updates for tarball generation
#1008
edoapra
closed
3 months ago
0
xtb in NWCHEM_MODULES not recognized
#1007
jeffhammond
opened
3 months ago
1
updates
#1006
edoapra
closed
3 months ago
0
723 release notes
#1005
edoapra
closed
3 months ago
0
update from master
#1004
edoapra
closed
3 months ago
0
updates to script for generating release tarballs
#1003
edoapra
closed
3 months ago
0
update from master
#1002
edoapra
closed
3 months ago
0
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