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59 Open 323 Closed
59 Open 323 Closed
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Issues list

performance of 1-e integral codes
#1058 opened Dec 18, 2024 by jeffhammond
task bsse not compatible with sodft bug
#1049 opened Nov 23, 2024 by edoapra
@edoapra
apply the transpose elimination trick to EOMCCSD
#1036 opened Oct 27, 2024 by jeffhammond
@jeffhammond
VEM TDDFT optimizations fail after the first gradient unsupported
#1030 opened Oct 17, 2024 by edoapra
@edoapra @ngovind
1
tce:readint does not seem to work for all cases
#1028 opened Oct 15, 2024 by jeffhammond
Little issue with BQ printing bug
#1018 opened Sep 12, 2024 by chemsh
3
property ; all ; end should not include invalid options
#1017 opened Sep 7, 2024 by jeffhammond
Many tests fail
#1015 opened Sep 3, 2024 by yurivict
7
xtb in NWCHEM_MODULES not recognized
#1007 opened Aug 26, 2024 by jeffhammond
1
Inconsistency in naming convention of components of the quadrupole and octupole moments in TCE module
#974 opened May 31, 2024 by Mith13
5
pspw_md QA fails on arm64 MacOS with gfortran-12 and clang-15 bug
#970 opened Apr 28, 2024 by edoapra
2
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 opened Apr 1, 2024 by yurivict
1
Missing atoms in the .cube files nwpw Issues with nwpw module
#949 opened Feb 14, 2024 by alexvakimov
@ebylaska
4
second derivatives modules and x2c bug
#945 opened Jan 30, 2024 by edoapra
@edoapra @ngovind
ch5n_nbo QA test fails from v7.2.0
#864 opened Sep 21, 2023 by drew-parsons
37
rodft second derivatives are computed numerically bug
#855 opened Aug 28, 2023 by edoapra
pspw_md QA tests returning NaN when running on more than 24 processors bug
#825 opened Jul 11, 2023 by edoapra
@ebylaska @edoapra
5
missing check for the same basis function on the same center appearing twice bug
#799 opened Jun 17, 2023 by edoapra
Python examples in docs need correct indentation to run
#783 opened May 19, 2023 by jeffhammond
@jeffhammond
4
util_scratch_dir_avail_for_me not working on ZFS filesystem bug
#768 opened Apr 12, 2023 by edoapra
4
Restarting QMD calculations gives erroneous trajectories bug
#720 opened Jan 18, 2023 by dblinger
@ngovind
5
QA failures with master as of Oct 26 2022 bug
#678 opened Oct 27, 2022 by edoapra
Introduccing initial velocity in the geometry section
#670 opened Oct 17, 2022 by koroki
Task BSSE incompatible with numerical gradients bug
#617 opened May 19, 2022 by edoapra
RODFT with smear bug
#616 opened May 16, 2022 by edoapra
7
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