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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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remove obsolete and incorrect versions of TRPDRV
#1023
jeffhammond
closed
2 days ago
4
0:autoz bonds: too many internals:Received an Error in Communication
#1022
divyavani01
closed
2 days ago
1
slurm fix
#1021
edoapra
closed
1 day ago
0
Error on DFT energy calculation
#1020
nazlicarpa
closed
2 days ago
4
Example of single point energy calculation failed
#1019
kluophysics
closed
2 days ago
5
Little issue with BQ printing
#1018
chemsh
opened
3 weeks ago
3
property ; all ; end should not include invalid options
#1017
jeffhammond
opened
4 weeks ago
0
MPICH update
#1016
edoapra
closed
1 month ago
0
Many tests fail
#1015
yurivict
opened
1 month ago
7
update from master
#1014
edoapra
closed
1 month ago
0
fix for contrib script getfiles.nwchem
#1013
edoapra
closed
1 month ago
0
cat fails with "No such file or directory" and "Permission denied" during build, but the build continues
#1012
yurivict
closed
1 month ago
5
Dead URL in contrib/getfiles.nwchem for dftd3.tgz
#1011
yurivict
closed
1 month ago
1
README for 7.2.3
#1010
edoapra
closed
1 month ago
0
fix for TOPDIR in tar files
#1009
edoapra
closed
1 month ago
0
updates for tarball generation
#1008
edoapra
closed
1 month ago
0
xtb in NWCHEM_MODULES not recognized
#1007
jeffhammond
opened
1 month ago
1
updates
#1006
edoapra
closed
1 month ago
0
723 release notes
#1005
edoapra
closed
1 month ago
0
update from master
#1004
edoapra
closed
1 month ago
0
updates to script for generating release tarballs
#1003
edoapra
closed
1 month ago
0
update from master
#1002
edoapra
closed
1 month ago
0
release 7.2.3
#1001
edoapra
closed
1 month ago
0
release 7.2.3
#1000
edoapra
closed
1 month ago
0
NWChem did not use the GPU during testing.
#999
Schroedingers0216
closed
1 month ago
1
QA updates from master
#998
edoapra
closed
1 month ago
0
QA updates
#997
edoapra
closed
1 month ago
0
updates from master
#996
edoapra
closed
1 month ago
0
updates
#995
edoapra
closed
1 month ago
0
bugfix for IBO localization
#994
jautschbach
closed
1 month ago
6
Update for super heavy elements
#993
edoapra
closed
1 month ago
0
MPI-PT not working with Intel MPI on Github Actions
#992
edoapra
closed
1 month ago
0
updates from master
#991
edoapra
closed
1 month ago
0
Cosmo generates NaN when lineq=1
#990
edoapra
closed
1 month ago
1
Compiler updates
#989
edoapra
closed
1 month ago
0
updates from master to deal with super heavy elements
#988
edoapra
closed
1 month ago
0
updates from master branch
#987
edoapra
closed
2 months ago
0
updates
#986
edoapra
closed
2 months ago
0
update QA tests for VEM
#985
edoapra
closed
2 months ago
0
updates
#984
edoapra
closed
2 months ago
0
Fix for vem=2 and test case
#983
ngovind
closed
2 months ago
0
LB removing ifmt variables from old sifs version; removing integer*4;…
#982
lachlanbelcher
closed
2 months ago
3
ESP charges error when using convergence fast
#981
ylvao
closed
2 months ago
3
Add batched dgemm to CCSD(T) for openmp offload and openacc implementations
#980
omarkahmed
closed
2 months ago
20
Compile error: /usr/bin/ld: cannot find -lga /usr/bin/ld: cannot find -larmci /usr/bin/ld: cannot find -lcomex
#979
davidcb98
closed
3 months ago
5
Bump docker/build-push-action from 5 to 6
#978
dependabot[bot]
closed
3 months ago
0
Updates for flang
#977
edoapra
closed
3 months ago
0
backported updates from master
#976
edoapra
closed
4 months ago
0
updates for github actions
#975
edoapra
closed
4 months ago
0
Inconsistency in naming convention of components of the quadrupole and octupole moments in TCE module
#974
Mith13
opened
4 months ago
5
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