deepmodeling/dpdata - CodSpeed

dpdata

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[pre-commit.ci] pre-commit autoupdate updates: - [github.com/astral-sh/ruff-pre-commit: v0.14.14 → v0.15.0](https://github.com/astral-sh/ruff-pre-commit/compare/v0.14.14...v0.15.0)

pre-commit-ci-update-config

9 hours ago

[pre-commit.ci] pre-commit autoupdate updates: - [github.com/astral-sh/ruff-pre-commit: v0.14.14 → v0.15.0](https://github.com/astral-sh/ruff-pre-commit/compare/v0.14.14...v0.15.0)

pre-commit-ci-update-config

9 hours ago

Feat: the LMDB file format (#928)  ## Summary by CodeRabbit * **New Features** * Add LMDB-backed storage to save/load single or multiple atomic systems with per-frame data, metadata, and configurable frame indexing. * **Tests** * Add extensive LMDB tests covering labeled/unlabeled systems, multi-system round-trips, error handling, custom data-type preservation, and auto-registration. * **Chores** * Add runtime dependencies for LMDB support (lmdb, msgpack-numpy).

devel

5 days ago

feat: index systems in MultiSystems by short names (#929) #554 dumps file names in short name. However, `dpgen simplify` replies on the filename to find a system in MultiSystems. This commit makes it possible to find a system by its short name.  ## Summary by CodeRabbit * **New Features** * Systems in collections can now be accessed by their short name as well as by formula-based keys. * **Tests** * Added test coverage verifying index-based access using a system's short name.  --------- Signed-off-by: Jinzhe Zeng <njzjz@qq.com> Co-authored-by: Copilot <175728472+Copilot@users.noreply.github.com>

devel

5 days ago

apply suggestions

njzjz:short_name

6 days ago

Update dpdata/system.py Co-authored-by: Copilot <175728472+Copilot@users.noreply.github.com> Signed-off-by: Jinzhe Zeng <njzjz@qq.com>

njzjz:short_name

6 days ago

feat: index systems in MultiSystems by short names #554 dumps file names in short name. However, `dpgen simplify` replies on the filename to find a system in MultiSystems. This commit makes it possible to find a system by its short name.

njzjz:short_name

6 days ago

support standard dpdata multisystems API

wanghan-iapcm:feat-fmt-lmdb

8 days ago

Active Branches

[pre-commit.ci] pre-commit autoupdate

last run

9 hours ago

+25%

Revert "CI: pin numpy to <2.3 & rdkit to <2025.3.3"

last run

29 days ago

+1%

feat: support zero-count elements in type_map for sort_atom_names

last run

3 months ago

0%

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