Skip to content

Issues: nwchemgit/nwchem

New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

58 Open 320 Closed
58 Open 320 Closed
Author
Filter by author
Loading
Label
Filter by label
Loading
Use alt + click/return to exclude labels
or ⇧ + click/return for logical OR
Projects
Filter by project
Loading
Milestones
Filter by milestone
Loading
Assignee
Filter by who’s assigned
Sort
Sort by
Newest Oldest Most commented Least commented Recently updated Least recently updated Best match
Most reactions
👍 👎 😄 🎉 😕 ❤️ 🚀 👀

Issues list

ECP atom label incorrectly applied bug
#1037 opened Nov 7, 2024 by 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
4
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
CPMD issues from NERSC user
#603 opened Apr 26, 2022 by edoapra
@ebylaska
ProTip! Exclude everything labeled bug with -label:bug.