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merge devel to master #562
merge devel to master #562
Commits on Sep 8, 2023
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Commits on Sep 13, 2023
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[pre-commit.ci] pre-commit autoupdate (deepmodeling#539)
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Commits on Sep 15, 2023
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support assigning 'type_map' for mixed_type (deepmodeling#540)
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Commits on Sep 18, 2023
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replace the old data type with the same name and throw warning (deepm…
…odeling#541) When a data type is unexpectedly registered twice, the behavior of some methods will be strange (for example, `append`). For this reason, the old one is replaced, and a warning is thrown. --------- Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu> Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>
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Commits on Sep 20, 2023
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[pre-commit.ci] pre-commit autoupdate (deepmodeling#542)
<!--pre-commit.ci start--> updates: - [github.com/astral-sh/ruff-pre-commit: v0.0.288 → v0.0.290](astral-sh/ruff-pre-commit@v0.0.288...v0.0.290) <!--pre-commit.ci end--> Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>
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Commits on Sep 27, 2023
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[pre-commit.ci] pre-commit autoupdate (deepmodeling#545)
<!--pre-commit.ci start--> updates: - [github.com/astral-sh/ruff-pre-commit: v0.0.290 → v0.0.291](astral-sh/ruff-pre-commit@v0.0.290...v0.0.291) <!--pre-commit.ci end--> Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>
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Commits on Oct 5, 2023
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[pre-commit.ci] pre-commit autoupdate (deepmodeling#547)
<!--pre-commit.ci start--> updates: - [github.com/astral-sh/ruff-pre-commit: v0.0.291 → v0.0.292](astral-sh/ruff-pre-commit@v0.0.291...v0.0.292) <!--pre-commit.ci end--> Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>
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Commits on Oct 10, 2023
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[pre-commit.ci] pre-commit autoupdate (deepmodeling#548)
<!--pre-commit.ci start--> updates: - [github.com/pre-commit/pre-commit-hooks: v4.4.0 → v4.5.0](pre-commit/pre-commit-hooks@v4.4.0...v4.5.0) <!--pre-commit.ci end--> Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>
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Commits on Oct 11, 2023
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fix(abacus): fix bug to read the data when relax job not set cal_stre…
…ss (deepmodeling#549) Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>
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Commits on Oct 13, 2023
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docs: try dpdata online (deepmodeling#552)
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu> Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>
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Commits on Oct 15, 2023
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limit the filename length dumped by MultiSystems (deepmodeling#554)
Fix deepmodeling#553. --------- Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu> Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>
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Commits on Oct 20, 2023
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update issue templates (deepmodeling#557)
Copied from DeePMD-kit with minor changes, which I think is good enough.
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Commits on Oct 24, 2023
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[pre-commit.ci] pre-commit autoupdate (deepmodeling#559)
<!--pre-commit.ci start--> updates: - [github.com/psf/black: 23.9.1 → 23.10.0](psf/black@23.9.1...23.10.0) - [github.com/astral-sh/ruff-pre-commit: v0.0.292 → v0.1.1](astral-sh/ruff-pre-commit@v0.0.292...v0.1.1) <!--pre-commit.ci end--> --------- Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>
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[pre-commit.ci] pre-commit autoupdate (deepmodeling#559)
<!--pre-commit.ci start--> updates: - [github.com/psf/black: 23.9.1 → 23.10.0](psf/black@23.9.1...23.10.0) - [github.com/astral-sh/ruff-pre-commit: v0.0.292 → v0.1.1](astral-sh/ruff-pre-commit@v0.0.292...v0.1.1) <!--pre-commit.ci end--> --------- Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>
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Commits on Oct 30, 2023
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add decrecaption warning when dpdata throws errors while parsing cp2k (…
…deepmodeling#558) Squashed commit of the following: commit dfb6191 Merge: 1b55e6c 5028af6 Author: Yongbin Zhuang <38876805+robinzyb@users.noreply.github.com> Date: Mon Oct 30 22:02:15 2023 +0100 add decrecaption warning when dpdata throws errors while parsing cp2k (deepmodeling#558) commit 5028af6 Author: robinzyb <38876805+robinzyb@users.noreply.github.com> Date: Mon Oct 30 21:28:21 2023 +0100 raise PendingDeprecationWarning commit 3ee373d Author: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Mon Oct 30 19:51:57 2023 +0000 [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci commit cec3fc2 Author: robinzyb <38876805+robinzyb@users.noreply.github.com> Date: Mon Oct 30 20:51:26 2023 +0100 add exact except for the cp2k plugin. commit 7a09854 Author: robinzyb <38876805+robinzyb@users.noreply.github.com> Date: Mon Oct 30 20:38:23 2023 +0100 fixed typo in checking cp2k pattern match. commit 1a4b985 Author: robinzyb <38876805+robinzyb@users.noreply.github.com> Date: Mon Oct 30 14:34:50 2023 +0100 update error for cp2k aimdoutput if none pattern is matched commit a1a171a Merge: 621d686 1b55e6c Author: Yongbin Zhuang <38876805+robinzyb@users.noreply.github.com> Date: Mon Oct 30 13:59:10 2023 +0100 Merge branch 'deepmodeling:devel' into devel commit 621d686 Author: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Fri Oct 20 22:53:54 2023 +0000 [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci commit 03cc010 Author: robinzyb <38876805+robinzyb@users.noreply.github.com> Date: Sat Oct 21 00:50:51 2023 +0200 add decrecaption warning when dpdata throws errors while parsing cp2k commit 0576449 Merge: 4840bbc dbe2bc9 Author: Yongbin Zhuang <38876805+robinzyb@users.noreply.github.com> Date: Sat Oct 21 00:30:18 2023 +0200 Merge branch 'deepmodeling:devel' into devel commit 4840bbc Author: robinzyb <38876805+robinzyb@users.noreply.github.com> Date: Thu Sep 7 14:12:19 2023 +0200 Update README.md for recommendation of using cp2kdata
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Commits on Oct 31, 2023
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abacus: update the read of stress and force for ABACUS v3.4.1 (deepmo…
…deling#560) Signed-off-by: Peng Xingliang <91927439+pxlxingliang@users.noreply.github.com> Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>
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[pre-commit.ci] pre-commit autoupdate (deepmodeling#561)
<!--pre-commit.ci start--> updates: - [github.com/psf/black: 23.10.0 → 23.10.1](psf/black@23.10.0...23.10.1) - [github.com/astral-sh/ruff-pre-commit: v0.1.1 → v0.1.3](astral-sh/ruff-pre-commit@v0.1.1...v0.1.3) <!--pre-commit.ci end--> Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>
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