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QE: Support output files without stress (#572)
Publish Python distributions to PyPI #214: Commit e52b699 pushed by wanghan-iapcm
November 6, 2023 03:34 43s devel
November 6, 2023 03:34 43s
fix psi4 length conversion (#571)
Publish Python distributions to PyPI #213: Commit 2b8779d pushed by wanghan-iapcm
November 6, 2023 00:57 40s devel
November 6, 2023 00:57 40s
add error message when Gaussian input orientation is missing (#568)
Publish Python distributions to PyPI #212: Commit d4b28ba pushed by wanghan-iapcm
November 3, 2023 05:25 10m 5s devel
November 3, 2023 05:25 10m 5s
exclude docs and tests from sdist (#570)
Publish Python distributions to PyPI #211: Commit f608def pushed by wanghan-iapcm
November 3, 2023 02:59 40s devel
November 3, 2023 02:59 40s
move to ruff formatter (#565)
Publish Python distributions to PyPI #210: Commit f2d09a5 pushed by wanghan-iapcm
November 1, 2023 04:18 1m 5s devel
November 1, 2023 04:18 1m 5s
add psi4/inp format (#564)
Publish Python distributions to PyPI #209: Commit 94741be pushed by wanghan-iapcm
November 1, 2023 00:18 1m 4s devel
November 1, 2023 00:18 1m 4s
merge master to devel (#563)
Publish Python distributions to PyPI #208: Commit 4536aa6 pushed by wanghan-iapcm
October 31, 2023 06:51 1m 2s devel
October 31, 2023 06:51 1m 2s
merge devel to master (#562)
Publish Python distributions to PyPI #207: Commit 18a0ed5 pushed by njzjz
October 31, 2023 02:23 1m 21s v0.2.17
October 31, 2023 02:23 1m 21s
merge devel to master (#562)
Publish Python distributions to PyPI #206: Commit 18a0ed5 pushed by wanghan-iapcm
October 31, 2023 01:50 52s master
October 31, 2023 01:50 52s
[pre-commit.ci] pre-commit autoupdate (#561)
Publish Python distributions to PyPI #205: Commit 0a3bbab pushed by wanghan-iapcm
October 31, 2023 00:54 1m 7s devel
October 31, 2023 00:54 1m 7s
abacus: update the read of stress and force for ABACUS v3.4.1 (#560)
Publish Python distributions to PyPI #204: Commit a937461 pushed by wanghan-iapcm
October 31, 2023 00:53 57s devel
October 31, 2023 00:53 57s
add decrecaption warning when dpdata throws errors while parsing cp2k…
Publish Python distributions to PyPI #203: Commit 7fb45d8 pushed by njzjz
October 30, 2023 21:18 51s devel
October 30, 2023 21:18 51s
add decrecaption warning when dpdata throws errors while parsing cp2k…
Publish Python distributions to PyPI #202: Commit dfb6191 pushed by robinzyb
October 30, 2023 21:02 57s devel
October 30, 2023 21:02 57s
[pre-commit.ci] pre-commit autoupdate
Publish Python distributions to PyPI #201: Commit 1659c01 pushed by pre-commit-ci bot
October 30, 2023 20:05 1m 43s pre-commit-ci-update-config
October 30, 2023 20:05 1m 43s
[pre-commit.ci] pre-commit autoupdate (#559)
Publish Python distributions to PyPI #200: Commit 1b55e6c pushed by wanghan-iapcm
October 24, 2023 02:19 2m 54s devel
October 24, 2023 02:19 2m 54s
[pre-commit.ci] auto fixes from pre-commit.com hooks
Publish Python distributions to PyPI #199: Commit 20af844 pushed by pre-commit-ci bot
October 23, 2023 20:20 21m 41s pre-commit-ci-update-config
October 23, 2023 20:20 21m 41s
[pre-commit.ci] pre-commit autoupdate
Publish Python distributions to PyPI #198: Commit bcec7fd pushed by pre-commit-ci bot
October 23, 2023 20:19 19m 22s pre-commit-ci-update-config
October 23, 2023 20:19 19m 22s
update issue templates (#557)
Publish Python distributions to PyPI #197: Commit dbe2bc9 pushed by wanghan-iapcm
October 20, 2023 01:05 1m 0s devel
October 20, 2023 01:05 1m 0s
fix SciPy DeprecationWarning (#551)
Publish Python distributions to PyPI #196: Commit 3f35ac6 pushed by wanghan-iapcm
October 15, 2023 14:54 48s devel
October 15, 2023 14:54 48s
limit the filename length dumped by MultiSystems (#554)
Publish Python distributions to PyPI #195: Commit e73531b pushed by wanghan-iapcm
October 15, 2023 14:53 55s devel
October 15, 2023 14:53 55s
docs: try dpdata online (#552)
Publish Python distributions to PyPI #194: Commit 5e8f0ba pushed by wanghan-iapcm
October 13, 2023 03:57 2m 15s devel
October 13, 2023 03:57 2m 15s
fix(abacus): fix bug to read the data when relax job not set cal_stre…
Publish Python distributions to PyPI #193: Commit 57c5004 pushed by wanghan-iapcm
October 11, 2023 01:30 53s devel
October 11, 2023 01:30 53s
[pre-commit.ci] pre-commit autoupdate (#548)
Publish Python distributions to PyPI #192: Commit ee70942 pushed by wanghan-iapcm
October 10, 2023 12:30 57s devel
October 10, 2023 12:30 57s
[pre-commit.ci] pre-commit autoupdate
Publish Python distributions to PyPI #191: Commit b856e77 pushed by pre-commit-ci bot
October 9, 2023 20:23 6m 39s pre-commit-ci-update-config
October 9, 2023 20:23 6m 39s
[pre-commit.ci] pre-commit autoupdate (#547)
Publish Python distributions to PyPI #190: Commit 8c653ba pushed by wanghan-iapcm
October 5, 2023 11:07 56s devel
October 5, 2023 11:07 56s