Ecosyste.ms: Issues
An open API service for providing issue and pull request metadata for open source projects.
GitHub / deepmodeling/dpdata issues and pull requests
#718 - support spin for ABACUS
Pull Request -
State: open - Opened by pxlxingliang 29 days ago
- 3 comments
#717 - Update ase.py: To avoid errors in writing to the .extxyz format from an Atom object coverted from .npy with dpdata.
Pull Request -
State: closed - Opened by ZhouXY-PKU 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
#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 4 months ago
Labels: bug
#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
#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 5 months ago
- 7 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