deepmodeling/dpdata issues and pull requests

#676 - add convertion for small type_map in deepmd system

Pull Request - State: closed - Opened by iProzd 8 days ago - 2 comments

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

Pull Request - State: open - Opened by pre-commit-ci[bot] 13 days ago - 2 comments

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

Pull Request - State: closed - Opened by pre-commit-ci[bot] 20 days ago - 2 comments

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

Issue - State: open - Opened by link796 21 days ago - 2 comments
Labels: cp2k

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

Pull Request - State: closed - Opened by njzjz 24 days ago - 1 comment

#671 - fix: use deepcopy when dumping mixed types

Pull Request - State: closed - Opened by iProzd 25 days ago - 3 comments

#670 - [BUG] system cannot be appended to multi-systems if it has been dumped in mixed type format

Issue - State: closed - Opened by wanghan-iapcm 25 days ago
Labels: bug

#669 - abacus: fix bug in collecting force

Pull Request - State: open - Opened by pxlxingliang 25 days ago - 5 comments

#668 - v0.2.19

Pull Request - State: closed - Opened by njzjz 25 days 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 26 days ago - 2 comments

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

Pull Request - State: closed - Opened by pre-commit-ci[bot] 27 days ago - 2 comments

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

Issue - State: open - Opened by MumuMaster2021 about 1 month ago - 1 comment
Labels: enhancement, lammps

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

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

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

Issue - State: open - Opened by floatingCatty about 1 month ago - 3 comments
Labels: bug, abacus

#661 - style: enforce LF line ending

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

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

Pull Request - State: open - Opened by link89 about 2 months ago - 3 comments

#659 - chore: improve type annotations

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

#658 - pref: lazy import modules

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

#657 - Adding a function that could deal with the magnetic_force and spin when using the ABACUS's deltaspin module

Pull Request - State: closed - Opened by flinky-ai about 2 months ago - 7 comments

#656 - fix: complete periodic table

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

#655 - docs: fix documentation build

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

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

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

#653 - benchmark performance of import

Pull Request - State: closed - Opened by njzjz about 2 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 about 2 months ago - 3 comments
Labels: bug, lammps

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

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

#649 - support `python -m dpdata`

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

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

Pull Request - State: closed - Opened by pre-commit-ci[bot] 2 months ago - 1 comment

#647 - fix: fix invalid escape sequence

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

#646 - Add function description: apply_type_map

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

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

Pull Request - State: closed - Opened by pre-commit-ci[bot] 2 months ago - 1 comment

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

Pull Request - State: open - Opened by ZLI-afk 2 months ago - 1 comment

#643 - docs: setup uv for readthedocs

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

#642 - [Feature Request]

Issue - State: open - Opened by ZLI-afk 2 months ago
Labels: enhancement, vasp

#639 - CI: setup uv

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

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

Pull Request - State: closed - Opened by pre-commit-ci[bot] 3 months ago - 1 comment

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

Issue - State: closed - Opened by robinzyb 3 months ago - 2 comments
Labels: enhancement

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

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

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

Pull Request - State: closed - Opened by njzjz-bot 3 months ago - 1 comment

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

Pull Request - State: closed - Opened by pre-commit-ci[bot] 3 months ago - 1 comment

#633 - improve ASE traj

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

#632 - merge master to devel for v0.2.18

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

#631 - Bump actions/checkout from 2 to 4

Pull Request - State: closed - Opened by dependabot[bot] 3 months ago
Labels: dependencies

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

Pull Request - State: closed - Opened by dependabot[bot] 3 months ago - 1 comment
Labels: dependencies

#629 - remove .DS_Store and add it to gitignore

Pull Request - State: closed - Opened by njzjz 3 months ago - 1 comment

#628 - merge devel to master for v0.2.18

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

#627 - add support for n2p2 data format

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

#626 - PyMatgenStructureFormat with from_system method

Pull Request - State: closed - Opened by MoseyQAQ 3 months ago - 1 comment

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

Pull Request - State: closed - Opened by pre-commit-ci[bot] 3 months ago - 1 comment

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

Pull Request - State: closed - Opened by pre-commit-ci[bot] 3 months ago - 1 comment

#621 - CI: Setup Dependabot for GitHub Actions

Pull Request - State: closed - Opened by njzjz-bot 3 months ago - 1 comment

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

Pull Request - State: closed - Opened by njzjz-bot 3 months ago - 1 comment

#619 - Make improvements to the format for OpenMX

Pull Request - State: closed - Opened by shigeandtomo 3 months ago - 1 comment

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

Pull Request - State: closed - Opened by njzjz 3 months ago - 1 comment

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

Pull Request - State: closed - Opened by pre-commit-ci[bot] 3 months ago - 1 comment

#616 - [BUG] Unable to handle incomplete trajectories

Issue - State: open - Opened by nbzy1995 4 months ago
Labels: bug, lammps

#614 - add ASE's traj support

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

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

Pull Request - State: closed - Opened by pre-commit-ci[bot] 4 months ago - 1 comment

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

Issue - State: closed - Opened by QuantumMisaka 4 months ago - 1 comment
Labels: invalid

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

Issue - State: open - Opened by TongaoY 4 months ago
Labels: bug, vasp

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

Issue - State: closed - Opened by thangckt 4 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 4 months ago - 1 comment
Labels: enhancement, lammps

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

Pull Request - State: closed - Opened by pre-commit-ci[bot] 4 months ago - 1 comment

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

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

#604 - fix virial in HybridDriver

Pull Request - State: closed - Opened by njzjz 5 months ago - 1 comment

#603 - fix invalid condition in compLabeledSys in unittest

Pull Request - State: closed - Opened by robinzyb 5 months ago - 1 comment

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

Issue - State: closed - Opened by smc-lucky 5 months ago - 2 comments
Labels: bug, awaiting response, cp2k

#601 - Update the Plugin class docstring

Pull Request - State: closed - Opened by robinzyb 5 months ago - 1 comment

#599 - Fix bug when reading file in "pwmat/movement" format

Pull Request - State: closed - Opened by lhycms 5 months ago - 1 comment

#598 - Fix bug in reading pwmat/movement

Pull Request - State: closed - Opened by lhycms 5 months ago - 1 comment

#597 - Orca support

Pull Request - State: closed - Opened by hl2500 5 months ago - 6 comments

#596 - print detailed information on outcar reading failure

Pull Request - State: closed - Opened by wanghan-iapcm 5 months ago - 1 comment

#592 - How does dpdata convert lammps traj.lammpstrj to xyz format

Issue - State: closed - Opened by twoslucky 6 months ago
Labels: wontfix

#591 - fix a bug when reading the key block of STRU

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

#589 - [BUG] dpdata extracts incorrect box information when extracting NPT_F dynamics trajectories calculated by cp2k (version 7.1)

Issue - State: closed - Opened by xiaohe-njust 6 months ago - 7 comments
Labels: bug, cp2k

#588 - [BUG] list index out of range when converting ABACUS MD output files to data.gro

Issue - State: closed - Opened by iid-ccme 6 months ago - 2 comments
Labels: bug, abacus

#586 - dp data cannot translate OUTCAR results in machine learning AIMD(MLAIMD)

Issue - State: closed - Opened by Suyoung999999999 7 months ago - 6 comments
Labels: enhancement

#585 - Add new format for OpenMX

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

#583 - Enable loading of virials for 'qe/cp/traj' if prefix.str file is present

Pull Request - State: open - Opened by rashidrafeek 7 months ago - 1 comment
Labels: qe

#575 - fix duplicated elements in vasp/xml

Pull Request - State: closed - Opened by njzjz 8 months ago - 1 comment
Labels: bug, vasp

#574 - fix vasp/xml errors when no virial is printed

Pull Request - State: closed - Opened by njzjz 8 months ago - 1 comment
Labels: bug, vasp

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

Pull Request - State: closed - Opened by pre-commit-ci[bot] 8 months ago - 3 comments