Default branch

master
Some checks are pending
check_64_to_32 / check (push) Waiting to run
NWChem_CI / build (ARMCI, build_openblas, true, gfortran, mpich, all, ubuntu-22.04) (push) Waiting to run
NWChem_CI / build (GA_DEBIAN, libopenblas-pthread-dev, 4, true, gfortran, openmpi, all python, ubuntu-latest) (push) Waiting to run
NWChem_CI / build (MPI-PR, gcc-10, true, gfortran-10, mpich, tinyqmpw python, ubuntu-22.04, 1) (push) Waiting to run
NWChem_CI / build (MPI-PR, gcc-11, false, gfortran-11, mpich, tinyqmpw python, ubuntu-22.04) (push) Waiting to run
NWChem_CI / build (MPI-PR, gcc-12, true, gfortran-12, openmpi, tce, macos-latest, 15.4) (push) Waiting to run
NWChem_CI / build (MPI-PR, true, gfortran-13, openmpi, qmandpw qmd, macos-15, 15.0.1) (push) Waiting to run
NWChem_CI / build (MPI-PR, true, ifx, intel, tinyqmpw python, ubuntu-22.04, 2) (push) Waiting to run
NWChem_CI / build (MPI-PR, true, ifx, intel, tinyqmpw python, ubuntu-latest) (push) Waiting to run
NWChem_CI / build (MPI-PR, true, ifx, intel, tinyqmpw python, ubuntu-latest, 2) (push) Waiting to run
NWChem_CI / build (MPI-PT, gcc-10, true, gfortran-10, mpich, nwdft solvation driver, ubuntu-22.04, 1) (push) Waiting to run
NWChem_CI / build (MPI-TS, accelerate, 4, true, gfortran-14, openmpi, tinyqmpw, macos-latest) (push) Waiting to run
NWChem_CI / build (MPI-TS, amdclang, true, amdflang, mpich, tce, ubuntu-22.04) (push) Waiting to run
NWChem_CI / build (MPI-TS, amdclang, true, amdflang, mpich, tinyqmpw python, ubuntu-22.04) (push) Waiting to run
NWChem_CI / build (MPI-TS, brew_openblas, 4, gcc, true, gfortran, openmpi, nwdft driver solvation, macos-latest) (push) Waiting to run
NWChem_CI / build (MPI-TS, build_openblas, 1, true, gfortran-9, openmpi, xtb qmd driver solvation, ubuntu-22.04, 2, 1) (push) Waiting to run
NWChem_CI / build (MPI-TS, build_openblas, 4, gcc-11, true, gfortran-11, mpich, xtb driver solvation, ubuntu-22.04, 2, 1) (push) Waiting to run
NWChem_CI / build (MPI-TS, build_openblas, 4, true, ifx, intel, xtb driver solvation, ubuntu-22.04, 2, 1) (push) Waiting to run
NWChem_CI / build (MPI-TS, build_openblas, 8, false, gfortran, mpich, qmandpw qmd, ubuntu-24.04-arm, 13.2.1) (push) Waiting to run
NWChem_CI / build (MPI-TS, build_openblas, 8, false, gfortran, mpich, qmandpw qmd, ubuntu-latest, 13.2.1) (push) Waiting to run
NWChem_CI / build (MPI-TS, build_openblas, 8, false, gfortran, mpich, tce, ubuntu-24.04-arm, 13.2.1) (push) Waiting to run
NWChem_CI / build (MPI-TS, build_openblas, 8, false, gfortran, mpich, tce, ubuntu-latest, 13.2.1) (push) Waiting to run
NWChem_CI / build (MPI-TS, build_openblas, 8, false, gfortran, mpich, tinyqmpw python, ubuntu-24.04-arm, 13.2.1) (push) Waiting to run
NWChem_CI / build (MPI-TS, build_openblas, 8, false, gfortran, mpich, tinyqmpw python, ubuntu-latest, 13.2.1) (push) Waiting to run
NWChem_CI / build (MPI-TS, build_openblas, 8, false, gfortran, openmpi, qmandpw qmd, macos-latest, 13.2.1) (push) Waiting to run
NWChem_CI / build (MPI-TS, build_openblas, 8, false, gfortran, openmpi, qmandpw qmd, ubuntu-24.04-arm, 13.2.1) (push) Waiting to run
NWChem_CI / build (MPI-TS, build_openblas, 8, false, gfortran, openmpi, qmandpw qmd, ubuntu-latest, 13.2.1) (push) Waiting to run
NWChem_CI / build (MPI-TS, build_openblas, 8, false, gfortran, openmpi, tce, macos-latest, 13.2.1) (push) Waiting to run
NWChem_CI / build (MPI-TS, build_openblas, 8, false, gfortran, openmpi, tce, ubuntu-24.04-arm, 13.2.1) (push) Waiting to run
NWChem_CI / build (MPI-TS, build_openblas, 8, false, gfortran, openmpi, tce, ubuntu-latest, 13.2.1) (push) Waiting to run
NWChem_CI / build (MPI-TS, build_openblas, 8, false, gfortran, openmpi, tinyqmpw python, macos-latest, 13.2.1) (push) Waiting to run
NWChem_CI / build (MPI-TS, build_openblas, 8, false, gfortran, openmpi, tinyqmpw python, ubuntu-24.04-arm, 13.2.1) (push) Waiting to run
NWChem_CI / build (MPI-TS, build_openblas, 8, false, gfortran, openmpi, tinyqmpw python, ubuntu-latest, 13.2.1) (push) Waiting to run
NWChem_CI / build (MPI-TS, build_openblas, 8, gcc-15, true, gfortran-15, openmpi, all, macos-latest) (push) Waiting to run
NWChem_CI / build (MPI-TS, build_openblas, 8, true, flang, mpich, all, macos-latest) (push) Waiting to run
NWChem_CI / build (MPI-TS, build_openblas, gcc-10, true, gfortran-10, mpich, qmandpw qmd, ubuntu-22.04, 2) (push) Waiting to run
NWChem_CI / build (MPI-TS, build_openblas, true, gfortran-9, openmpi, xtb driver solvation, ubuntu-22.04, 2, 1) (push) Waiting to run
NWChem_CI / build (MPI-TS, gcc, true, gfortran, openmpi, nwdft driver solvation mp2_grad mcscf ccsd rimp2 fcidump nwc_columbus, ubuntu-latest) (push) Waiting to run
NWChem_CI / build (MPI-TS, gcc, true, gfortran, openmpi, tinyqmpw, ubuntu-22.04, 1) (push) Waiting to run
NWChem_CI / build (MPI-TS, gcc, true, gfortran-13, openmpi, tinyqmpw, macos-latest, 1, 15.3) (push) Waiting to run
NWChem_CI / build (MPI-TS, gcc, true, nvfortran, build_mpich, nwdft solvation driver, ubuntu-latest, 1) (push) Waiting to run
NWChem_CI / build (MPI-TS, gcc, true, nvfortran, build_mpich, tinyqmpw python, ubuntu-22.04) (push) Waiting to run
NWChem_CI / build (MPI-TS, gcc, true, nvfortran, mpich, nwdft driver solvation mp2_grad mcscf ccsd rimp2 fcidump nwc_columbus, ubuntu-22.04) (push) Waiting to run
NWChem_CI / build (MPI-TS, gcc, true, nvfortran, mpich, qmandpw qmd, ubuntu-22.04, 2) (push) Waiting to run
NWChem_CI / build (MPI-TS, gcc-11, false, gfortran-11, mpich, tce, ubuntu-latest) (push) Waiting to run
NWChem_CI / build (MPI-TS, gcc-11, true, gfortran-11, mpich, qmandpw qmd, ubuntu-latest, -1) (push) Waiting to run
NWChem_CI / build (MPI-TS, gcc-14, true, gfortran-14, openmpi, tinyqmpw python, macos-latest, 15.4) (push) Waiting to run
NWChem_CI / build (MPI-TS, icx, true, ifx, intel, nwdft solvation driver, ubuntu-latest, 1) (push) Waiting to run
NWChem_CI / build (MPI-TS, icx, true, ifx, intel, tinyqmpw, ubuntu-22.04, 1) (push) Waiting to run
NWChem_CI / build (MPI-TS, internal, 4, true, gfortran, mpich, all, ubuntu-22.04, 1) (push) Waiting to run
NWChem_CI / build (MPI-TS, internal, 4, true, gfortran, mpich, all, ubuntu-latest, 1) (push) Waiting to run
NWChem_CI / build (MPI-TS, internal, 8, gcc, true, gfortran, mpich, nwdft solvation driver, ubuntu-22.04, -1, 1) (push) Waiting to run
NWChem_CI / build (MPI-TS, libopenblas64-openmp-dev, 8, gcc, true, gfortran, openmpi, nwdft driver solvation, ubuntu-latest) (push) Waiting to run
NWChem_CI / build (MPI-TS, libopenblas64-pthread-dev, 8, gcc, true, gfortran, openmpi, nwdft driver solvation, ubuntu-latest) (push) Waiting to run
NWChem_CI / build (MPI-TS, true, flang-20, build_mpich, tinyqmpw, ubuntu-latest) (push) Waiting to run
NWChem_CI / build (MPI-TS, true, flang-new-18, mpich, tinyqmpw, ubuntu-latest) (push) Waiting to run
NWChem_CI / build (MPI-TS, true, flang-new-19, mpich, tinyqmpw, ubuntu-latest) (push) Waiting to run
NWChem_CI / build (MPI-TS, true, gfortran-14, openmpi, tinyqmpw python, macos-15, 1, 15.2) (push) Waiting to run
NWChem_CI / build (MPI-TS, true, ifx, intel, nwdft driver solvation mp2_grad mcscf ccsd rimp2 fcidump nwc_columbus, ubuntu-latest) (push) Waiting to run
NWChem_CI / build (MPI-TS, true, ifx, intel, qmandpw qmd, ubuntu-latest, 2) (push) Waiting to run
NWChem_CI / build (MPI-TS, true, ifx, intel, xtb driver solvation, ubuntu-22.04, 2, 1) (push) Waiting to run
NWChem_CI / build (MPI-TS, true, nvfortran, mpich, xtb driver solvation, ubuntu-22.04, 2, 1) (push) Waiting to run
NWChem_CI / build (SOCKETS, true, ifx, intel, tce, ubuntu-22.04, 2) (push) Waiting to run
NWChem_CI / build (SOCKETS, true, ifx, intel, tce, ubuntu-latest, 2) (push) Waiting to run
lint_python / lint_python (push) Waiting to run

cbd1c6d6a1 · Merge pull request #1282 from nwchemgit/dependabot/github_actions/actions/setup-python-7 · Updated 2026-07-20 12:24:59 -04:00

Branches

hotfix/release-7-3-0
Some checks failed
check_64_to_32 / check (push) Has been cancelled
NWChem_CI / build (ARMCI, build_openblas, true, gfortran, mpich, all, ubuntu-22.04) (push) Has been cancelled
NWChem_CI / build (GA_DEBIAN, libopenblas-pthread-dev, 4, true, gfortran, openmpi, all python, ubuntu-latest) (push) Has been cancelled
NWChem_CI / build (MPI-PR, gcc-10, true, gfortran-10, mpich, tinyqmpw python, ubuntu-22.04, 1) (push) Has been cancelled
NWChem_CI / build (MPI-PR, gcc-11, false, gfortran-11, mpich, tinyqmpw python, ubuntu-22.04) (push) Has been cancelled
NWChem_CI / build (MPI-PR, gcc-12, true, gfortran-12, openmpi, tce, macos-latest, 15.4) (push) Has been cancelled
NWChem_CI / build (MPI-PR, true, gfortran-13, openmpi, qmandpw qmd, macos-15, 15.0.1) (push) Has been cancelled
NWChem_CI / build (MPI-PR, true, ifx, intel, tinyqmpw python, ubuntu-22.04, 2) (push) Has been cancelled
NWChem_CI / build (MPI-PR, true, ifx, intel, tinyqmpw python, ubuntu-latest) (push) Has been cancelled
NWChem_CI / build (MPI-PR, true, ifx, intel, tinyqmpw python, ubuntu-latest, 2) (push) Has been cancelled
NWChem_CI / build (MPI-PT, gcc-10, true, gfortran-10, mpich, nwdft solvation driver, ubuntu-22.04, 1) (push) Has been cancelled
NWChem_CI / build (MPI-TS, accelerate, 4, true, gfortran-14, openmpi, tinyqmpw, macos-latest) (push) Has been cancelled
NWChem_CI / build (MPI-TS, amdclang, true, amdflang, mpich, tce, ubuntu-22.04) (push) Has been cancelled
NWChem_CI / build (MPI-TS, amdclang, true, amdflang, mpich, tinyqmpw python, ubuntu-22.04) (push) Has been cancelled
NWChem_CI / build (MPI-TS, brew_openblas, 4, gcc, true, gfortran, openmpi, nwdft driver solvation, macos-latest) (push) Has been cancelled
NWChem_CI / build (MPI-TS, build_openblas, 1, true, gfortran-9, openmpi, xtb qmd driver solvation, ubuntu-22.04, 2, 1) (push) Has been cancelled
NWChem_CI / build (MPI-TS, build_openblas, 4, gcc-11, true, gfortran-11, mpich, xtb driver solvation, ubuntu-22.04, 2, 1) (push) Has been cancelled
NWChem_CI / build (MPI-TS, build_openblas, 4, true, ifx, intel, xtb driver solvation, ubuntu-22.04, 2, 1) (push) Has been cancelled
NWChem_CI / build (MPI-TS, build_openblas, 8, false, gfortran, mpich, qmandpw qmd, ubuntu-24.04-arm, 13.2.1) (push) Has been cancelled
NWChem_CI / build (MPI-TS, build_openblas, 8, false, gfortran, mpich, qmandpw qmd, ubuntu-latest, 13.2.1) (push) Has been cancelled
NWChem_CI / build (MPI-TS, build_openblas, 8, false, gfortran, mpich, tce, ubuntu-24.04-arm, 13.2.1) (push) Has been cancelled
NWChem_CI / build (MPI-TS, build_openblas, 8, false, gfortran, mpich, tce, ubuntu-latest, 13.2.1) (push) Has been cancelled
NWChem_CI / build (MPI-TS, build_openblas, 8, false, gfortran, mpich, tinyqmpw python, ubuntu-24.04-arm, 13.2.1) (push) Has been cancelled
NWChem_CI / build (MPI-TS, build_openblas, 8, false, gfortran, mpich, tinyqmpw python, ubuntu-latest, 13.2.1) (push) Has been cancelled
NWChem_CI / build (MPI-TS, build_openblas, 8, false, gfortran, openmpi, qmandpw qmd, macos-latest, 13.2.1) (push) Has been cancelled
NWChem_CI / build (MPI-TS, build_openblas, 8, false, gfortran, openmpi, qmandpw qmd, ubuntu-24.04-arm, 13.2.1) (push) Has been cancelled
NWChem_CI / build (MPI-TS, build_openblas, 8, false, gfortran, openmpi, qmandpw qmd, ubuntu-latest, 13.2.1) (push) Has been cancelled
NWChem_CI / build (MPI-TS, build_openblas, 8, false, gfortran, openmpi, tce, macos-latest, 13.2.1) (push) Has been cancelled
NWChem_CI / build (MPI-TS, build_openblas, 8, false, gfortran, openmpi, tce, ubuntu-24.04-arm, 13.2.1) (push) Has been cancelled
NWChem_CI / build (MPI-TS, build_openblas, 8, false, gfortran, openmpi, tce, ubuntu-latest, 13.2.1) (push) Has been cancelled
NWChem_CI / build (MPI-TS, build_openblas, 8, false, gfortran, openmpi, tinyqmpw python, macos-latest, 13.2.1) (push) Has been cancelled
NWChem_CI / build (MPI-TS, build_openblas, 8, false, gfortran, openmpi, tinyqmpw python, ubuntu-24.04-arm, 13.2.1) (push) Has been cancelled
NWChem_CI / build (MPI-TS, build_openblas, 8, false, gfortran, openmpi, tinyqmpw python, ubuntu-latest, 13.2.1) (push) Has been cancelled
NWChem_CI / build (MPI-TS, build_openblas, 8, gcc-15, true, gfortran-15, openmpi, all, macos-latest) (push) Has been cancelled
NWChem_CI / build (MPI-TS, build_openblas, 8, true, flang, mpich, all, macos-latest) (push) Has been cancelled
NWChem_CI / build (MPI-TS, build_openblas, gcc-10, true, gfortran-10, mpich, qmandpw qmd, ubuntu-22.04, 2) (push) Has been cancelled
NWChem_CI / build (MPI-TS, build_openblas, true, gfortran-9, openmpi, xtb driver solvation, ubuntu-22.04, 2, 1) (push) Has been cancelled
NWChem_CI / build (MPI-TS, gcc, true, gfortran, openmpi, nwdft driver solvation mp2_grad mcscf ccsd rimp2 fcidump nwc_columbus, ubuntu-latest) (push) Has been cancelled
NWChem_CI / build (MPI-TS, gcc, true, gfortran, openmpi, tinyqmpw, ubuntu-22.04, 1) (push) Has been cancelled
NWChem_CI / build (MPI-TS, gcc, true, gfortran-13, openmpi, tinyqmpw, macos-latest, 1, 15.3) (push) Has been cancelled
NWChem_CI / build (MPI-TS, gcc, true, nvfortran, build_mpich, nwdft solvation driver, ubuntu-latest, 1) (push) Has been cancelled
NWChem_CI / build (MPI-TS, gcc, true, nvfortran, build_mpich, tinyqmpw python, ubuntu-22.04) (push) Has been cancelled
NWChem_CI / build (MPI-TS, gcc, true, nvfortran, mpich, nwdft driver solvation mp2_grad mcscf ccsd rimp2 fcidump nwc_columbus, ubuntu-22.04) (push) Has been cancelled
NWChem_CI / build (MPI-TS, gcc, true, nvfortran, mpich, qmandpw qmd, ubuntu-22.04, 2) (push) Has been cancelled
NWChem_CI / build (MPI-TS, gcc-11, false, gfortran-11, mpich, tce, ubuntu-latest) (push) Has been cancelled
NWChem_CI / build (MPI-TS, gcc-11, true, gfortran-11, mpich, qmandpw qmd, ubuntu-latest, -1) (push) Has been cancelled
NWChem_CI / build (MPI-TS, gcc-14, true, gfortran-14, openmpi, tinyqmpw python, macos-latest, 15.4) (push) Has been cancelled
NWChem_CI / build (MPI-TS, icx, true, ifx, intel, nwdft solvation driver, ubuntu-latest, 1) (push) Has been cancelled
NWChem_CI / build (MPI-TS, icx, true, ifx, intel, tinyqmpw, ubuntu-22.04, 1) (push) Has been cancelled
NWChem_CI / build (MPI-TS, internal, 4, true, gfortran, mpich, all, ubuntu-22.04, 1) (push) Has been cancelled
NWChem_CI / build (MPI-TS, internal, 4, true, gfortran, mpich, all, ubuntu-latest, 1) (push) Has been cancelled
NWChem_CI / build (MPI-TS, internal, 8, gcc, true, gfortran, mpich, nwdft solvation driver, ubuntu-22.04, -1, 1) (push) Has been cancelled
NWChem_CI / build (MPI-TS, libopenblas64-openmp-dev, 8, gcc, true, gfortran, openmpi, nwdft driver solvation, ubuntu-latest) (push) Has been cancelled
NWChem_CI / build (MPI-TS, libopenblas64-pthread-dev, 8, gcc, true, gfortran, openmpi, nwdft driver solvation, ubuntu-latest) (push) Has been cancelled
NWChem_CI / build (MPI-TS, true, flang-20, build_mpich, tinyqmpw, ubuntu-latest) (push) Has been cancelled
NWChem_CI / build (MPI-TS, true, flang-new-18, mpich, tinyqmpw, ubuntu-latest) (push) Has been cancelled
NWChem_CI / build (MPI-TS, true, flang-new-19, mpich, tinyqmpw, ubuntu-latest) (push) Has been cancelled
NWChem_CI / build (MPI-TS, true, gfortran-14, openmpi, tinyqmpw python, macos-15, 1, 15.2) (push) Has been cancelled
NWChem_CI / build (MPI-TS, true, ifx, intel, nwdft driver solvation mp2_grad mcscf ccsd rimp2 fcidump nwc_columbus, ubuntu-latest) (push) Has been cancelled
NWChem_CI / build (MPI-TS, true, ifx, intel, qmandpw qmd, ubuntu-latest, 2) (push) Has been cancelled
NWChem_CI / build (MPI-TS, true, ifx, intel, xtb driver solvation, ubuntu-22.04, 2, 1) (push) Has been cancelled
NWChem_CI / build (MPI-TS, true, nvfortran, mpich, xtb driver solvation, ubuntu-22.04, 2, 1) (push) Has been cancelled
NWChem_CI / build (SOCKETS, true, ifx, intel, tce, ubuntu-22.04, 2) (push) Has been cancelled
NWChem_CI / build (SOCKETS, true, ifx, intel, tce, ubuntu-latest, 2) (push) Has been cancelled
lint_python / lint_python (push) Has been cancelled

d6f40d2454 · Merge pull request #1281 from edoapra/hotfix/release-7-3-0 · Updated 2026-07-07 12:50:24 -04:00

202
57

970c9a5a88 · Add comment documenting where format 9470 is used · Updated 2025-11-12 14:09:29 -05:00    comp-chem

163
2

e60d3d906f · Merge pull request #1185 from edoapra/releasetags-7-3-0 · Updated 2025-10-24 19:16:28 -04:00    comp-chem

202
0
Included

39ce3184b2 · Merge pull request #1141 from edoapra/hotfix/release-7-2-0 · Updated 2025-07-17 11:53:12 -04:00    comp-chem

1891
813

7ffbf689ce · introduced OPENBLAS_USES_OPENMP variable to handle OpenBLAS threaded with OpenMP · Updated 2023-11-15 21:02:09 -05:00    comp-chem

1891
422

fc851ed857 · Changed pseudopotential library logic. Now regenerates the psp after the library is defined. Allows one to switch between psps during the middle of a nwchem workflow. Useful, for generating starting guesses for calculations using paw potentials...EJB · Updated 2023-06-23 15:30:54 -04:00    comp-chem

1383
0
Included

d0d141fdfb · Merge pull request #746 from edoapra/release-7-2-0 · Updated 2023-03-04 19:41:32 -05:00    comp-chem

1891
192

39c05828ed · updated 3x3ne COVOS...EJB · Updated 2022-10-24 18:33:25 -04:00    comp-chem

2916
36

56b4b228f5 · fix for bsse basis on bqs https://github.com/nwchemgit/nwchem/issues/611 · Updated 2022-05-05 20:31:48 -04:00    comp-chem

4970
347

ab57ee748e · added scan options to control...EJB · Updated 2022-04-14 16:17:14 -04:00    comp-chem

2293
0
Included

41063c398f · typo [ci skip] · Updated 2020-02-29 13:17:59 -05:00    comp-chem

4970
196

a51d864675 · Update cpsp_stress.F · Updated 2019-12-15 02:07:03 -05:00    comp-chem

4970
161

b2db79c846 · ...EJB · Updated 2019-12-15 01:31:43 -05:00    comp-chem

4743
1

2272a644e1 · output updated after commit f6f1d55782 · Updated 2019-08-15 21:05:54 -04:00    comp-chem

6400
319

ad21f0d9ed · corrections quantumc--> print_integrals · Updated 2018-10-11 00:38:46 -04:00    comp-chem

5675
10

ff1716a899 · fixed link for ECL license · Updated 2018-07-20 14:32:22 -04:00    comp-chem

8119
169

df6c95650b · disable restart with set directive to keep same old output · Updated 2017-12-14 16:31:50 -05:00    comp-chem

6400
193

7e2f033e9f · gitignore same as master · Updated 2017-11-19 13:41:38 -05:00    comp-chem

8119
167
dependabot/github_actions/actions/setup-python-7

Deleted by Ghost 2026-07-20 14:05:17 -04:00