Edoardo Aprà
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cbd1c6d6a1
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Merge pull request #1282 from nwchemgit/dependabot/github_actions/actions/setup-python-7
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
Bump actions/setup-python from 6 to 7
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2026-07-20 09:24:59 -07:00 |
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dependabot[bot]
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f34b92d110
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Bump actions/setup-python from 6 to 7
Bumps [actions/setup-python](https://github.com/actions/setup-python) from 6 to 7.
- [Release notes](https://github.com/actions/setup-python/releases)
- [Commits](https://github.com/actions/setup-python/compare/v6...v7)
---
updated-dependencies:
- dependency-name: actions/setup-python
dependency-version: '7'
dependency-type: direct:production
update-type: version-update:semver-major
...
Signed-off-by: dependabot[bot] <support@github.com>
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2026-07-20 06:33:05 +00:00 |
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NWChem: Open Source High-Performance Computational Chemistry
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d52a0f7979
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Merge pull request #1280 from edoapra/aocc60
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
elpa update
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2026-07-06 13:57:49 -07:00 |
|
edoapra
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2f194bfdf9
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fix dealing with elpa download issues
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2026-07-06 12:21:17 -07:00 |
|
Edoardo Aprà
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4185dc300e
|
Merge pull request #1279 from edoapra/aocc60
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
updates
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2026-06-30 22:01:23 -07:00 |
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edoapra
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58f32f3635
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fix for underscore suffixed calls in c headers
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2026-06-30 16:34:28 -07:00 |
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edoapra
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429caf4714
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rename Dscal to selci_dscal to avoid ojbect conflicts
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2026-06-29 16:18:23 -07:00 |
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edoapra
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a0824916fd
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fix bandit text warnings
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2026-06-29 15:24:48 -07:00 |
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edoapra
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f862f56f04
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dos2unix
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2026-06-29 14:54:04 -07:00 |
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edoapra
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4e2d7deb94
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fixes for bandit
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2026-06-29 14:53:32 -07:00 |
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edoapra
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11a42ddab8
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early exit
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2026-06-29 14:32:42 -07:00 |
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edoapra
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b32f54be0e
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protect from 64_to_32 conversion
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2026-06-29 14:31:44 -07:00 |
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edoapra
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2299a730ca
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dos2unix
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2026-06-29 13:46:05 -07:00 |
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edoapra
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eb70f2ffe6
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check DOS files
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2026-06-29 13:45:34 -07:00 |
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edoapra
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a9a4d9dcfb
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convert fortran headers
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2026-06-29 13:45:07 -07:00 |
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edoapra
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163c5afe8d
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64_to_32 and 32_to_64 scripts converted to python
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2026-06-29 12:05:10 -07:00 |
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NWChem: Open Source High-Performance Computational Chemistry
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11abfe35fb
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Merge pull request #1278 from edoapra/aocc60
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
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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
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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
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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
updates
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2026-06-29 10:55:00 -07:00 |
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edoapra
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e50eb8b488
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fix for compile race condition
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2026-06-29 10:33:54 -07:00 |
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edoapra
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16f974713e
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Bump actions/cache from 5 to 6
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2026-06-29 10:33:53 -07:00 |
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NWChem: Open Source High-Performance Computational Chemistry
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5447731768
|
Merge pull request #1276 from edoapra/aocc60
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
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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
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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
bug fix for issue https://github.com/nwchemgit/nwchem/issues/1275
|
2026-06-26 14:52:45 -07:00 |
|
edoapra
|
a1433fbf67
|
bug fix for issue https://github.com/nwchemgit/nwchem/issues/1275
|
2026-06-26 10:19:21 -07:00 |
|
NWChem: Open Source High-Performance Computational Chemistry
|
ab15e18c65
|
Merge pull request #1274 from edoapra/aocc60
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
nvhpc 26.5
|
2026-06-25 17:05:02 -07:00 |
|
edoapra
|
04b4400cda
|
nvhpc 26.5
|
2026-06-25 10:20:39 -07:00 |
|
Edoardo Aprà
|
b6066c7305
|
Merge pull request #1273 from nwchemgit/dependabot/github_actions/actions/checkout-7
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
Bump actions/checkout from 6 to 7
|
2026-06-22 09:27:30 -07:00 |
|
dependabot[bot]
|
460fcfda63
|
Bump actions/checkout from 6 to 7
Bumps [actions/checkout](https://github.com/actions/checkout) from 6 to 7.
- [Release notes](https://github.com/actions/checkout/releases)
- [Changelog](https://github.com/actions/checkout/blob/main/CHANGELOG.md)
- [Commits](https://github.com/actions/checkout/compare/v6...v7)
---
updated-dependencies:
- dependency-name: actions/checkout
dependency-version: '7'
dependency-type: direct:production
update-type: version-update:semver-major
...
Signed-off-by: dependabot[bot] <support@github.com>
|
2026-06-22 06:33:05 +00:00 |
|
NWChem: Open Source High-Performance Computational Chemistry
|
b3dec9748e
|
Merge pull request #1270 from edoapra/aocc60
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
elpa updates
|
2026-06-15 14:29:52 -07:00 |
|
edoapra
|
769c882791
|
version set in getfiles_utils.sh
|
2026-06-15 12:29:24 -07:00 |
|
NWChem: Open Source High-Performance Computational Chemistry
|
a032a17c9c
|
Merge pull request #1269 from edoapra/aocc60
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
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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
updates for elpa & github actions
|
2026-06-12 18:27:59 -07:00 |
|
edoapra
|
2bf330bd72
|
rocm 7.2.4
aof for upcoming aocc 6.0
|
2026-06-12 10:13:06 -07:00 |
|
edoapra
|
d4116e7d3f
|
nvida hpc_sdk 26.3
|
2026-06-12 09:43:56 -07:00 |
|
edoapra
|
5c6e313bd8
|
update elpa patch
|
2026-06-12 09:43:55 -07:00 |
|
edoapra
|
c0b704245c
|
use elpa 2026.02.001
|
2026-06-12 09:43:55 -07:00 |
|
edoapra
|
7c26147393
|
script update
patch from https://salsa.debian.org/debichem-team/nwchem
|
2026-06-12 09:43:50 -07:00 |
|
NWChem: Open Source High-Performance Computational Chemistry
|
b28f38abbf
|
Merge pull request #1268 from edoapra/ma_basis
skip QAs when FC=nvfortran and Zen4 CPUs
|
2026-05-01 09:00:00 -07:00 |
|
edoapra
|
b207977722
|
skip QAs when FC=nvfortran and Zen4 CPUs
__nvmath_abort:Math dispatch table is either misconfigured or corrupted.
|
2026-04-30 15:59:13 -07:00 |
|
NWChem: Open Source High-Performance Computational Chemistry
|
48bc61b0cb
|
Merge pull request #1267 from edoapra/ma_basis
Ma basis
|
2026-04-30 14:53:49 -07:00 |
|
edoapra
|
1f74dbd9fd
|
update [ci skip]
|
2026-04-30 14:47:58 -07:00 |
|
edoapra
|
372b90c179
|
test for ma basis
|
2026-04-30 14:08:04 -07:00 |
|
edoapra
|
037227b868
|
Minimally augmented basis from https://comp.chem.umn.edu/basissets/basis.cgi
|
2026-04-30 13:57:35 -07:00 |
|
Edoardo Aprà
|
ada533b0c3
|
Merge pull request #1265 from nwchemgit/dependabot/github_actions/softprops/action-gh-release-3
Bump softprops/action-gh-release from 2 to 3
|
2026-04-13 09:55:19 -07:00 |
|
dependabot[bot]
|
00909b3172
|
Bump softprops/action-gh-release from 2 to 3
Bumps [softprops/action-gh-release](https://github.com/softprops/action-gh-release) from 2 to 3.
- [Release notes](https://github.com/softprops/action-gh-release/releases)
- [Changelog](https://github.com/softprops/action-gh-release/blob/master/CHANGELOG.md)
- [Commits](https://github.com/softprops/action-gh-release/compare/v2...v3)
---
updated-dependencies:
- dependency-name: softprops/action-gh-release
dependency-version: '3'
dependency-type: direct:production
update-type: version-update:semver-major
...
Signed-off-by: dependabot[bot] <support@github.com>
|
2026-04-13 06:39:53 +00:00 |
|
Edoardo Aprà
|
4f862e4a2c
|
Fix EMSL logo link in README [ci skip]
Updated EMSL logo link to use the latest commit.
|
2026-03-26 14:19:01 -07:00 |
|
NWChem: Open Source High-Performance Computational Chemistry
|
179015c5af
|
Merge pull request #1263 from edoapra/jmol-fix
Foster-Boys updates
|
2026-03-25 17:34:16 -07:00 |
|
edoapra
|
2e59c51500
|
extracted Foster-Boys interface
to allow localization of virtual orbitals
|
2026-03-25 16:22:15 -07:00 |
|
edoapra
|
0a1903a063
|
increased no. of iterations for Foster-Boys
|
2026-03-25 16:22:15 -07:00 |
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NWChem: Open Source High-Performance Computational Chemistry
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0fd4f0c323
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Merge pull request #1262 from edoapra/jmol-fix
updates
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2026-03-19 15:22:05 -07:00 |
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edoapra
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39b3df09ad
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cray updates
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2026-03-19 12:04:14 -07:00 |
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edoapra
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da2f3516da
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basis option uppercase
to make uppercase chemical symbol in output file
see Jmol issue https://github.com/nwchemgit/nwchem/issues/1261
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2026-03-19 12:01:07 -07:00 |
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dependabot[bot]
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65d15cf7ab
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Bump docker/setup-qemu-action from 3 to 4
Bumps [docker/setup-qemu-action](https://github.com/docker/setup-qemu-action) from 3 to 4.
- [Release notes](https://github.com/docker/setup-qemu-action/releases)
- [Commits](https://github.com/docker/setup-qemu-action/compare/v3...v4)
---
updated-dependencies:
- dependency-name: docker/setup-qemu-action
dependency-version: '4'
dependency-type: direct:production
update-type: version-update:semver-major
...
Signed-off-by: dependabot[bot] <support@github.com>
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2026-03-19 11:17:36 -07:00 |
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dependabot[bot]
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6e9c3a39ec
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Bump docker/build-push-action from 6 to 7
Bumps [docker/build-push-action](https://github.com/docker/build-push-action) from 6 to 7.
- [Release notes](https://github.com/docker/build-push-action/releases)
- [Commits](https://github.com/docker/build-push-action/compare/v6...v7)
---
updated-dependencies:
- dependency-name: docker/build-push-action
dependency-version: '7'
dependency-type: direct:production
update-type: version-update:semver-major
...
Signed-off-by: dependabot[bot] <support@github.com>
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2026-03-19 11:17:19 -07:00 |
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