Ecosyste.ms: Issues

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GitHub / deepmodeling/dpdata issues and pull requests

#718 - support spin for ABACUS

Pull Request - State: open - Opened by pxlxingliang 29 days ago - 3 comments

#716 - Feat: Support specifying proportion of atoms to be perturbed in System

Pull Request - State: open - Opened by Chengqian-Zhang 29 days ago - 2 comments

#715 - docs: fix directives

Pull Request - State: closed - Opened by njzjz 30 days ago - 4 comments

#714 - merge master to devel (v0.2.20)

Pull Request - State: closed - Opened by njzjz 30 days ago - 1 comment

#713 - v0.2.20

Pull Request - State: closed - Opened by njzjz 30 days ago - 2 comments

#712 - [pre-commit.ci] pre-commit autoupdate

Pull Request - State: closed - Opened by pre-commit-ci[bot] about 1 month ago - 2 comments

#711 - fix: only apply comp_prec for floating dtypes

Pull Request - State: closed - Opened by njzjz about 1 month ago - 3 comments

#710 - fix: fix a typo in #702

Pull Request - State: closed - Opened by njzjz about 1 month ago - 3 comments

#709 - feat: file object passed to open

Pull Request - State: closed - Opened by njzjz about 1 month ago - 3 comments

#708 - [Feature Request] We need another `LabeledSystem` input and output format, such as extxyz

Issue - State: open - Opened by QuantumMisaka about 1 month ago - 12 comments
Labels: enhancement

#707 - docs: reformat README and documentation

Pull Request - State: closed - Opened by njzjz about 1 month ago - 3 comments

#706 - test: mixed data format: test if the index_map (when type_map is provided) works

Pull Request - State: closed - Opened by wanghan-iapcm about 1 month ago - 3 comments

#705 - test: support comparison between two multi systems

Pull Request - State: closed - Opened by wanghan-iapcm about 1 month ago - 3 comments

#704 - fix: reuse regular methods for deepmd/mixed

Pull Request - State: closed - Opened by njzjz about 1 month ago - 6 comments

#703 - [Feature Request] Support data type other than float for custom dtype in deepmd format

Issue - State: closed - Opened by zjgemi about 1 month ago
Labels: enhancement, deepmd

#702 - feat: customized dtypes for unlabeled deepmd

Pull Request - State: closed - Opened by njzjz about 1 month ago - 3 comments

#701 - docs: migrate from m2r2 to myst-parser

Pull Request - State: closed - Opened by njzjz about 1 month ago - 3 comments

#700 - [pre-commit.ci] pre-commit autoupdate

Pull Request - State: closed - Opened by pre-commit-ci[bot] about 1 month ago - 3 comments

#697 - [pre-commit.ci] pre-commit autoupdate

Pull Request - State: closed - Opened by pre-commit-ci[bot] about 1 month ago - 3 comments

#696 - [pre-commit.ci] pre-commit autoupdate

Pull Request - State: closed - Opened by pre-commit-ci[bot] about 2 months ago - 3 comments

#695 - ci: test against numpy v2

Pull Request - State: open - Opened by njzjz about 2 months ago - 4 comments

#694 - [pre-commit.ci] pre-commit autoupdate

Pull Request - State: closed - Opened by pre-commit-ci[bot] about 2 months ago - 3 comments

#691 - Bump CodSpeedHQ/action from 2 to 3

Pull Request - State: closed - Opened by dependabot[bot] 2 months ago - 2 comments
Labels: dependencies

#690 - [pre-commit.ci] pre-commit autoupdate

Pull Request - State: closed - Opened by pre-commit-ci[bot] 2 months ago - 2 comments

#687 - Only 10 atom types can be converted into npy or raw files using dpdata.

Issue - State: closed - Opened by gswylq 2 months ago
Labels: wontfix

#686 - Only up to 10 atom types can be converted by using dpdata

Issue - State: closed - Opened by gswylq 2 months ago
Labels: bug

#685 - [pre-commit.ci] pre-commit autoupdate

Pull Request - State: closed - Opened by pre-commit-ci[bot] 2 months ago - 2 comments

#683 - docs: pin sphinx-argparse to < 0.5.0

Pull Request - State: closed - Opened by njzjz-bot 3 months ago - 2 comments

#682 - [BUG]RuntimeError: system has virials, but this does not

Issue - State: closed - Opened by JiangXiaoMingSan 3 months ago - 4 comments

#679 - fix: remove ref-names from .git_archival.txt

Pull Request - State: closed - Opened by njzjz-bot 3 months ago - 3 comments

#678 - quipGapXYZ: add unit convert and tag synonym matching

Pull Request - State: open - Opened by SchrodingersCattt 3 months ago - 3 comments

#677 - [pre-commit.ci] pre-commit autoupdate

Pull Request - State: closed - Opened by pre-commit-ci[bot] 3 months ago - 2 comments

#676 - add convertion for small type_map in deepmd system

Pull Request - State: closed - Opened by iProzd 3 months ago - 2 comments

#675 - [pre-commit.ci] pre-commit autoupdate

Pull Request - State: closed - Opened by pre-commit-ci[bot] 4 months ago - 4 comments

#674 - [pre-commit.ci] pre-commit autoupdate

Pull Request - State: closed - Opened by pre-commit-ci[bot] 4 months ago - 2 comments

#673 - [BUG] convesion from cp2k output to deepMD format

Issue - State: open - Opened by link796 4 months ago - 2 comments
Labels: awaiting response, cp2k

#672 - merge master to devel (v0.2.19)

Pull Request - State: closed - Opened by njzjz 4 months ago - 1 comment

#671 - fix: use deepcopy when dumping mixed types

Pull Request - State: closed - Opened by iProzd 4 months ago - 3 comments

#669 - abacus: fix bug in collecting force

Pull Request - State: closed - Opened by pxlxingliang 4 months ago - 5 comments

#668 - v0.2.19

Pull Request - State: closed - Opened by njzjz 4 months ago - 1 comment

#667 - fix: the replicate will fail if the atom types of system is not sorted

Pull Request - State: closed - Opened by wanghan-iapcm 4 months ago - 2 comments

#665 - [pre-commit.ci] pre-commit autoupdate

Pull Request - State: closed - Opened by pre-commit-ci[bot] 4 months ago - 2 comments

#664 - the structure file lammps.lmp can not be transformed to lammps.dump

Issue - State: open - Opened by MumuMaster2021 4 months ago - 1 comment
Labels: enhancement, lammps

#663 - [pre-commit.ci] pre-commit autoupdate

Pull Request - State: closed - Opened by pre-commit-ci[bot] 4 months ago - 2 comments

#662 - [BUG] The LabeledSystem would raise error when the abacus log file does not contain force

Issue - State: closed - Opened by floatingCatty 4 months ago - 3 comments
Labels: bug, abacus

#661 - style: enforce LF line ending

Pull Request - State: closed - Opened by njzjz 4 months ago - 3 comments

#660 - improve: ase try to get virials from different sources

Pull Request - State: open - Opened by link89 5 months ago - 3 comments

#659 - chore: improve type annotations

Pull Request - State: closed - Opened by njzjz 5 months ago - 5 comments

#658 - pref: lazy import modules

Pull Request - State: closed - Opened by njzjz 5 months ago - 4 comments

#656 - fix: complete periodic table

Pull Request - State: closed - Opened by iProzd 5 months ago - 2 comments

#655 - docs: fix documentation build

Pull Request - State: closed - Opened by njzjz 5 months ago - 4 comments

#654 - [pre-commit.ci] pre-commit autoupdate

Pull Request - State: closed - Opened by pre-commit-ci[bot] 5 months ago - 1 comment

#653 - benchmark performance of import

Pull Request - State: closed - Opened by njzjz 5 months ago - 5 comments

#651 - [BUG] Wrong cell shape when convert structure between `vasp/poscar` and `lammps/lmp`

Issue - State: open - Opened by ZLI-afk 5 months ago - 3 comments
Labels: bug, lammps

#650 - [pre-commit.ci] pre-commit autoupdate

Pull Request - State: closed - Opened by pre-commit-ci[bot] 5 months ago - 1 comment

#649 - support `python -m dpdata`

Pull Request - State: closed - Opened by njzjz 5 months ago - 2 comments

#648 - [pre-commit.ci] pre-commit autoupdate

Pull Request - State: closed - Opened by pre-commit-ci[bot] 5 months ago - 1 comment

#647 - fix: fix invalid escape sequence

Pull Request - State: closed - Opened by njzjz 5 months ago - 2 comments

#646 - Add function description: apply_type_map

Pull Request - State: closed - Opened by dulinhan 5 months ago - 2 comments

#645 - [pre-commit.ci] pre-commit autoupdate

Pull Request - State: closed - Opened by pre-commit-ci[bot] 5 months ago - 1 comment

#644 - Add `post_func_skip_list` to control execution of post functions

Pull Request - State: open - Opened by ZLI-afk 6 months ago - 1 comment

#643 - docs: setup uv for readthedocs

Pull Request - State: open - Opened by njzjz 6 months ago - 2 comments

#642 - [Feature Request]

Issue - State: open - Opened by ZLI-afk 6 months ago
Labels: enhancement, vasp

#639 - CI: setup uv

Pull Request - State: closed - Opened by njzjz 6 months ago - 6 comments

#638 - [pre-commit.ci] pre-commit autoupdate

Pull Request - State: closed - Opened by pre-commit-ci[bot] 6 months ago - 1 comment

#637 - [Record] Support dpdata by submitting cp2kdata to conda forge

Issue - State: closed - Opened by robinzyb 6 months ago - 2 comments
Labels: enhancement

#636 - feat(build): Add Git archives version files

Pull Request - State: closed - Opened by njzjz-bot 6 months ago

#635 - feat(build): Add Git archives version files

Pull Request - State: closed - Opened by njzjz-bot 6 months ago - 1 comment

#634 - [pre-commit.ci] pre-commit autoupdate

Pull Request - State: closed - Opened by pre-commit-ci[bot] 6 months ago - 1 comment

#633 - improve ASE traj

Pull Request - State: closed - Opened by thangckt 6 months ago - 3 comments

#632 - merge master to devel for v0.2.18

Pull Request - State: closed - Opened by njzjz 6 months ago

#631 - Bump actions/checkout from 2 to 4

Pull Request - State: closed - Opened by dependabot[bot] 6 months ago
Labels: dependencies

#630 - Bump actions/setup-python from 2 to 5

Pull Request - State: closed - Opened by dependabot[bot] 6 months ago - 1 comment
Labels: dependencies

#629 - remove .DS_Store and add it to gitignore

Pull Request - State: closed - Opened by njzjz 6 months ago - 1 comment

#628 - merge devel to master for v0.2.18

Pull Request - State: closed - Opened by njzjz 6 months ago

#627 - add support for n2p2 data format

Pull Request - State: closed - Opened by Yi-FanLi 6 months ago - 3 comments

#626 - PyMatgenStructureFormat with from_system method

Pull Request - State: closed - Opened by MoseyQAQ 6 months ago - 1 comment

#625 - [pre-commit.ci] pre-commit autoupdate

Pull Request - State: closed - Opened by pre-commit-ci[bot] 6 months ago - 1 comment

#624 - [pre-commit.ci] pre-commit autoupdate

Pull Request - State: closed - Opened by pre-commit-ci[bot] 6 months ago - 1 comment

#621 - CI: Setup Dependabot for GitHub Actions

Pull Request - State: closed - Opened by njzjz-bot 6 months ago - 1 comment

#620 - CI: Bump codecov/codecov-action from v3 to v4

Pull Request - State: closed - Opened by njzjz-bot 6 months ago - 1 comment

#619 - Make improvements to the format for OpenMX

Pull Request - State: closed - Opened by shigeandtomo 7 months ago - 1 comment

#618 - test with the latest Python version (3.12)

Pull Request - State: closed - Opened by njzjz 7 months ago - 1 comment

#617 - [pre-commit.ci] pre-commit autoupdate

Pull Request - State: closed - Opened by pre-commit-ci[bot] 7 months ago - 1 comment

#616 - [BUG] Unable to handle incomplete trajectories

Issue - State: open - Opened by nbzy1995 7 months ago
Labels: bug, lammps

#614 - add ASE's traj support

Pull Request - State: closed - Opened by thangckt 7 months ago - 3 comments

#613 - [pre-commit.ci] pre-commit autoupdate

Pull Request - State: closed - Opened by pre-commit-ci[bot] 7 months ago - 1 comment

#612 - [Feature Request] dpdata in conda-forge channel need to be updated.

Issue - State: closed - Opened by QuantumMisaka 7 months ago - 1 comment
Labels: invalid

#611 - [BUG] could not convert string to float

Issue - State: open - Opened by TongaoY 7 months ago
Labels: bug, vasp

#610 - [Feature Request] ASE's traj format

Issue - State: closed - Opened by thangckt 7 months ago - 1 comment
Labels: enhancement

#609 - Using the DP model to predict the energy of each frame structure in the LAMMPS trajectory

Issue - State: open - Opened by XuFanffei 7 months ago - 1 comment
Labels: enhancement, lammps

#608 - [pre-commit.ci] pre-commit autoupdate

Pull Request - State: closed - Opened by pre-commit-ci[bot] 8 months ago - 1 comment

#607 - [pre-commit.ci] pre-commit autoupdate

Pull Request - State: closed - Opened by pre-commit-ci[bot] 8 months ago - 1 comment

#606 - Add unit conversion and nopbc occasion for quip/gap/xyz

Pull Request - State: closed - Opened by SchrodingersCattt 8 months ago - 1 comment

#604 - fix virial in HybridDriver

Pull Request - State: closed - Opened by njzjz 8 months ago - 1 comment

#603 - fix invalid condition in compLabeledSys in unittest

Pull Request - State: closed - Opened by robinzyb 8 months ago - 1 comment

#602 - Can not print virial information by using CP2K(2022.2 version)

Issue - State: closed - Opened by smc-lucky 8 months ago - 2 comments
Labels: bug, awaiting response, cp2k