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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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Compile error: /usr/bin/ld: cannot find -lga /usr/bin/ld: cannot find -larmci /usr/bin/ld: cannot find -lcomex
#979
davidcb98
closed
1 day ago
5
Bump docker/build-push-action from 5 to 6
#978
dependabot[bot]
closed
1 week ago
0
Updates for flang
#977
edoapra
closed
3 weeks ago
0
backported updates from master
#976
edoapra
closed
1 month ago
0
updates for github actions
#975
edoapra
closed
1 month ago
0
Inconsistency in naming convention of components of the quadrupole and octupole moments in TCE module
#974
Mith13
opened
1 month ago
4
Discrepancy between Energy difference in TDDFT calculations?
#973
koroki
closed
1 month ago
2
updates from master
#972
edoapra
closed
2 months ago
0
updates
#971
edoapra
closed
2 months ago
0
pspw_md QA fails on arm64 MacOS with gfortran-12 and clang-15
#970
edoapra
opened
2 months ago
1
fix check_mpi_inc.sh
#969
edoapra
closed
2 months ago
0
TCE CCSD(T) CUDA logic update
#968
jeffhammond
opened
2 months ago
0
updates from master
#967
edoapra
closed
2 months ago
0
updates
#966
edoapra
closed
2 months ago
0
updates
#965
edoapra
closed
2 months ago
0
compilation updates back-ported from master
#964
edoapra
closed
3 months ago
0
updates
#963
edoapra
closed
3 months ago
0
dft-3d URL update
#962
kluophysics
closed
3 months ago
2
makefile updates
#961
edoapra
closed
3 months ago
0
Error messages during build: bash: line 1: /usr/ports/science/nwchem/work/nwchem-7.2.2-release/src/tools/install/bin/ga-config: No such file or directory
#960
yurivict
opened
3 months ago
1
NWChem build takes 10+ hours to complete, and it ignores parallelization options
#959
yurivict
opened
3 months ago
17
nwchem builds extremely slowly with gmake-4.4, and doesn't build in parallel
#958
yurivict
closed
3 months ago
1
detect python3 and python3
#957
edoapra
closed
3 months ago
0
flang updates
#956
edoapra
closed
4 months ago
0
Initial maximum overlap method
#955
edoapra
closed
4 months ago
0
Remove obsolete USE_FCD and Cray X1 workarounds
#954
jeffhammond
closed
4 months ago
0
python updates
#953
edoapra
closed
4 months ago
0
updates
#952
edoapra
closed
4 months ago
0
more python updates
#951
edoapra
closed
4 months ago
0
Looking for a 7.2.2 patch for: warning: implicit declaration of function ‘Py_SetProgramName’
#950
marcindulak
closed
4 months ago
6
Missing atoms in the .cube files
#949
alexvakimov
opened
4 months ago
4
tweak parallel compile for OpenBLAS
#948
edoapra
closed
5 months ago
0
another episode in the ARFLAGS saga
#947
edoapra
closed
5 months ago
0
fix OpenBLAS cross compiling
#946
edoapra
closed
5 months ago
0
second derivatives modules and x2c
#945
edoapra
opened
5 months ago
0
Adding parallelization over beads to the string method
#944
hjjvandam
closed
5 months ago
1
Columbus sonadc 7
#943
lachlanbelcher
closed
5 months ago
1
Parallel string implementation
#942
hjjvandam
closed
5 months ago
4
fix uninitialized variable issue in TCE CCSD energy
#941
jeffhammond
closed
5 months ago
1
Bump actions/cache from 3 to 4
#940
edoapra
closed
5 months ago
0
xcinp_fact_noloc bugfix
#939
dmejiar
closed
5 months ago
0
fpe trapping for macos aarch64
#938
edoapra
closed
5 months ago
0
Columbus sonadc 7 minor update
#937
lachlanbelcher
closed
5 months ago
1
NEB hasmiddle bug fix #734
#936
dmejiar
closed
5 months ago
0
updates
#935
edoapra
closed
5 months ago
0
Bug fix for issue #286
#934
dmejiar
closed
5 months ago
0
fix for https://github.com/nwchemgit/nwchem/issues/931
#933
edoapra
closed
5 months ago
0
minor cleanup after pull request #925 was merged into nwchem
#932
jautschbach
closed
6 months ago
1
x2c incompatible with cd fitting
#931
edoapra
opened
6 months ago
0
wrong memory setup with floating point input
#930
edoapra
closed
3 months ago
0
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