nwchemgit/nwchem

Issues

• pspw_md QA fails on arm64 MacOS with gfortran-12 and clang-15

  #970 opened 7 months ago by edoapra
  2

• Example of single point energy calculation failed

  #1019 opened 2 months ago by kluophysics
  5

• Error on DFT energy calculation

  #1020 opened 2 months ago by nazlicarpa
  4

• 0:autoz bonds: too many internals:Received an Error in Communication

  #1022 opened 2 months ago by divyavani01
  1

• Inconsistency in naming convention of components of the quadrupole and octupole moments in TCE module

  #974 opened 6 months ago by Mith13
  5

• Little issue with BQ printing

  #1018 opened 2 months ago by chemsh
  3

• property ; all ; end should not include invalid options

  #1017 opened 3 months ago by jeffhammond
  0

• Dead URL in contrib/getfiles.nwchem for dftd3.tgz

  #1011 opened 3 months ago by yurivict
  1

• Many tests fail

  #1015 opened 3 months ago by yurivict
  7

• cat fails with "No such file or directory" and "Permission denied" during build, but the build continues

  #1012 opened 3 months ago by yurivict
  5

• xtb in NWCHEM_MODULES not recognized

  #1007 opened 3 months ago by jeffhammond
  1

• Cosmo generates NaN when lineq=1

  #990 opened 3 months ago by edoapra
  1

• x2c incompatible with cd fitting

  #931 opened 3 months ago by edoapra
  1

• Run make clean without options/environment variables

  #903 opened 3 months ago by marcindulak
  2

• NWChem build takes 10+ hours to complete, and it ignores parallelization options

  #959 opened 3 months ago by yurivict
  17

• NWChem did not use the GPU during testing.

  #999 opened 3 months ago by Schroedingers0216
  1

• ESP charges error when using convergence fast

  #981 opened 4 months ago by ylvao
  3

• Compile error: /usr/bin/ld: cannot find -lga /usr/bin/ld: cannot find -larmci /usr/bin/ld: cannot find -lcomex

  #979 opened 5 months ago by davidcb98
  5

• Discrepancy between Energy difference in TDDFT calculations?

  #973 opened 6 months ago by koroki
  2

• dft-3d URL update

  #962 opened 8 months ago by kluophysics
  2

• modelpotential input not processing bq elements

  #926 opened 8 months ago by edoapra
  0

• wrong memory setup with floating point input

  #930 opened 8 months ago by edoapra
  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 opened 8 months ago by yurivict
  1

• nwchem builds extremely slowly with gmake-4.4, and doesn't build in parallel

  #958 opened 8 months ago by yurivict
  1

• Looking for a 7.2.2 patch for: warning: implicit declaration of function ‘Py_SetProgramName’

  #950 opened 9 months ago by marcindulak
  6

• Missing atoms in the .cube files

  #949 opened 9 months ago by alexvakimov
  4

• second derivatives modules and x2c

  #945 opened 10 months ago by edoapra
  0

• Compilation 7.2.2 with gfortran or ifort

  #917 opened a year ago by koroki
  3

• 7.2.1: a few tests fail with mpich during a fedora build

  #895 opened a year ago by marcindulak
  11

• pyqa3: Segmentation fault on Python 3.12

  #892 opened a year ago by marcindulak
  7

• Support build with unbundled libraries

  #904 opened a year ago by marcindulak
  1

• ch5n_nbo QA test fails from v7.2.0

  #864 opened a year ago by drew-parsons
  37

• error with task shell echo with parentheses marks

  #859 opened a year ago by sibo
  2

• rodft second derivatives are computed numerically

  #855 opened a year ago by edoapra
  0

• elements up to Z=120 wanted in nwchem

  #821 opened a year ago by miroi
  6

• O(10^3) global arrays are created from the property code

  #831 opened a year ago by edoapra
  2

• Wrong symmetry assignments in TDDFT

  #828 opened a year ago by dmejiar
  1

• gw code not compiling w/ USE_OPENMP and ifort

  #837 opened a year ago by ebylaska
  9

• memory printout cannot handle large memory sizes

  #838 opened a year ago by ebylaska
  1

• pspw_md QA tests returning NaN when running on more than 24 processors

  #825 opened a year ago by edoapra
  4

• duplicate copies of geomP.fh in optim

  #823 opened a year ago by jeffhammond
  2

• Installation of nwchem-v6.8 on an HPC cluster does not understand what `loff_t` is

  #833 opened a year ago by hawiki
  3

• GW might lead to incorrect results when symmetry is on

  #829 opened a year ago by dmejiar
  0

• inp_a: string is too large for argument

  #820 opened a year ago by miroi
  1

• Undefined symbol "ycnrm2"

  #817 opened a year ago by chemsh
  11

• Compilation error with GCC/12.2: 'pslans' at (1) has no IMPLICIT type

  #815 opened a year ago by dipietrantonio
  2

• Triplet CDSpectrum calculations failing - calc_type-l3d logic wrong

  #796 opened a year ago by edoapra
  0

• SegV when USE_INTERNALBLAS=1 for version 7.2.0

  #804 opened a year ago by edoapra
  2

• 7.2.0 fails gradients of bare ecps which <=7.0.2 works

  #801 opened a year ago by chemsh
  2

• missing check for the same basis function on the same center appearing twice

  #799 opened a year ago by edoapra
  0