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52 Open 306 Closed
52 Open 306 Closed
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Issues list

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
NWChem build takes 10+ hours to complete, and it ignores parallelization options
#959 opened Mar 29, 2024 by yurivict
17
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
x2c incompatible with cd fitting bug
#931 opened Dec 31, 2023 by edoapra
@edoapra @ngovind
Run make clean without options/environment variables bug
#903 opened Nov 4, 2023 by marcindulak
1
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
Lucia issues
#563 opened Mar 29, 2022 by edoapra
@wadejong
6
remove all obsolete platforms [project] enhancement porting
#537 opened Mar 3, 2022 by jeffhammond
12 tasks
@jeffhammond
3
Obtaining 1e-integrals and 2e-integrals
#487 opened Dec 14, 2021 by irfankhan10
5
DUCC is not parallelized
#485 opened Dec 8, 2021 by mkrompiec
3
Function to evaluate densitiy for a list of points enhancement
#366 opened May 7, 2021 by moritz-braun
1
kt1 and kt2 are incorrect
#302 opened Jan 8, 2021 by susilehtola
1
Possible error in entropy calculation
#295 opened Dec 29, 2020 by bparseghian
1
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