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merge devel to master for v0.2.18#628

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njzjz merged 30 commits intodeepmodeling:masterdeepmodeling/dpdata:masterfrom njzjz:devel-0.2.18njzjz/dpdata:devel-0.2.18Copy head branch name to clipboardApr 3, 2024

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Commits on Oct 31, 2023

• merge master to devel (deepmodeling#563)

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Commits on Nov 1, 2023

• add psi4/inp format (deepmodeling#564)

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• move to ruff formatter (deepmodeling#565)

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Commits on Nov 3, 2023

• exclude docs and tests from sdist (deepmodeling#570)

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• add error message when Gaussian input orientation is missing (deepmodeling#568)

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Commits on Nov 6, 2023

• fix psi4 length conversion (deepmodeling#571)

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• QE: Support output files without stress (deepmodeling#572)

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Commits on Nov 7, 2023

• fix vasp/xml errors when no virial is printed (deepmodeling#574)

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• fix duplicated elements in vasp/xml (deepmodeling#575)

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Commits on Dec 6, 2023

• Add new format for OpenMX (deepmodeling#585)

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Commits on Dec 25, 2023

• fix a bug when reading the key block of STRU (deepmodeling#591)

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Commits on Jan 22, 2024

• print detailed information on outcar reading failure (deepmodeling#596)

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Commits on Jan 24, 2024

• Fix bug when reading file in "pwmat/movement" format (deepmodeling#599)

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• Orca support (deepmodeling#597)

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Commits on Jan 29, 2024

• Update the Plugin class docstring (deepmodeling#601)

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Commits on Feb 2, 2024

• fix virial in HybridDriver (deepmodeling#604)

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Commits on Feb 11, 2024

• [pre-commit.ci] pre-commit autoupdate (deepmodeling#573)

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Commits on Feb 15, 2024

• [pre-commit.ci] pre-commit autoupdate (deepmodeling#607)

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Commits on Feb 21, 2024

• [pre-commit.ci] pre-commit autoupdate (deepmodeling#608)

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Commits on Mar 13, 2024

• [pre-commit.ci] pre-commit autoupdate (deepmodeling#613)

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Commits on Mar 19, 2024

• add ASE's traj support (deepmodeling#614)

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• [pre-commit.ci] pre-commit autoupdate (deepmodeling#617)

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Commits on Mar 20, 2024

• Make improvements to the format for OpenMX (deepmodeling#619)

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Commits on Mar 25, 2024

• test with the latest Python version (3.12) (deepmodeling#618)

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• CI: Bump codecov/codecov-action from v3 to v4 (deepmodeling#620)

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• CI: Setup Dependabot for GitHub Actions (deepmodeling#621)

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• [pre-commit.ci] pre-commit autoupdate (deepmodeling#624)

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Commits on Apr 2, 2024

• [pre-commit.ci] pre-commit autoupdate (deepmodeling#625)

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Commits on Apr 3, 2024

• raise error instead of sys.exit (deepmodeling#569)

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• remove .DS_Store and add it to gitignore (deepmodeling#629)

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