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
#553 - [BUG] File name too long error when trying to use a long type_map
Issue -
State: closed - Opened by wanghan-iapcm 9 months ago
- 1 comment
Labels: bug
#552 - docs: try dpdata online
Pull Request -
State: closed - Opened by njzjz 9 months ago
- 1 comment
#551 - fix SciPy DeprecationWarning
Pull Request -
State: closed - Opened by njzjz 9 months ago
- 1 comment
#550 - avoid formula causing file name too long
Pull Request -
State: closed - Opened by zjgemi 9 months ago
- 2 comments
#549 - fix(abacus): fix bug to read the data when relax job not set cal_stress
Pull Request -
State: closed - Opened by pxlxingliang 9 months ago
- 1 comment
#548 - [pre-commit.ci] pre-commit autoupdate
Pull Request -
State: closed - Opened by pre-commit-ci[bot] 9 months ago
#547 - [pre-commit.ci] pre-commit autoupdate
Pull Request -
State: closed - Opened by pre-commit-ci[bot] 9 months ago
- 1 comment
#545 - [pre-commit.ci] pre-commit autoupdate
Pull Request -
State: closed - Opened by pre-commit-ci[bot] 9 months ago
- 1 comment
#544 - When using dpdata to convert the CP2K output file into an MD executable file, it can be converted when the MD in CP2K-inp is 1, but when the MD is converted to 100, the following error occurs:AssertionError
Issue -
State: closed - Opened by XuFanffei 9 months ago
- 1 comment
Labels: wontfix, awaiting response, cp2k
#543 - After installing cp2kdata, the trajectory with an MD of 100 Although the trajectory can be read But throw an error:dpdata.system.DataError: Shape of coords is (51, 130, 3), but expected (5001, 130, 3
Issue -
State: closed - Opened by XuFanffei 9 months ago
- 8 comments
Labels: wontfix, cp2k
#542 - [pre-commit.ci] pre-commit autoupdate
Pull Request -
State: closed - Opened by pre-commit-ci[bot] 10 months ago
- 1 comment
#541 - replace the old data type with the same name and throw warning
Pull Request -
State: closed - Opened by njzjz 10 months ago
- 1 comment
#540 - support assigning 'type_map' for mixed_type
Pull Request -
State: closed - Opened by iProzd 10 months ago
#539 - [pre-commit.ci] pre-commit autoupdate
Pull Request -
State: closed - Opened by pre-commit-ci[bot] 10 months ago
- 1 comment
#538 - merge master to devel
Pull Request -
State: closed - Opened by njzjz 10 months ago
#537 - Update README.md for recommendation of using cp2kdata
Pull Request -
State: closed - Opened by robinzyb 10 months ago
- 3 comments
#536 - [BUG] virials issue in vasprun.xml
Issue -
State: closed - Opened by HsuQuinn 10 months ago
- 3 comments
Labels: bug, duplicate, vasp
#535 - merge devel to master
Pull Request -
State: closed - Opened by njzjz 10 months ago
- 1 comment
#534 - [pre-commit.ci] pre-commit autoupdate
Pull Request -
State: closed - Opened by pre-commit-ci[bot] 10 months ago
- 1 comment
#533 - fix cp2k 2023 output
Pull Request -
State: closed - Opened by link89 10 months ago
- 2 comments
#532 - add a public API to register data types dynamically
Pull Request -
State: closed - Opened by njzjz 10 months ago
- 1 comment
#531 - [pre-commit.ci] pre-commit autoupdate
Pull Request -
State: closed - Opened by pre-commit-ci[bot] 10 months ago
- 1 comment
#528 - [pre-commit.ci] pre-commit autoupdate
Pull Request -
State: closed - Opened by pre-commit-ci[bot] 11 months ago
- 1 comment
#527 - Delete requirements.txt
Pull Request -
State: closed - Opened by njzjz 11 months ago
- 1 comment
#526 - slow to import dpdata
Issue -
State: closed - Opened by link89 11 months ago
- 4 comments
Labels: enhancement
#525 - [pre-commit.ci] pre-commit autoupdate
Pull Request -
State: closed - Opened by pre-commit-ci[bot] 11 months ago
- 1 comment
#524 - Update system.py
Pull Request -
State: closed - Opened by ZhouXY-PKU 11 months ago
- 1 comment
#523 - add extra lines for code blocks in docstring
Pull Request -
State: closed - Opened by njzjz 11 months ago
#522 - [BUG] only "VOLUME and BASIS-vectors are now included. "
Issue -
State: open - Opened by HYEPIC 11 months ago
Labels: bug, help wanted, vasp
#521 - [pre-commit.ci] pre-commit autoupdate
Pull Request -
State: closed - Opened by pre-commit-ci[bot] 11 months ago
- 1 comment
#520 - Fix issue #517
Pull Request -
State: closed - Opened by wanghan-iapcm 11 months ago
- 2 comments
#517 - [BUG] Cell file read incorrectly for 'qe/cp/traj' format
Issue -
State: closed - Opened by rashidrafeek 11 months ago
- 2 comments
Labels: bug, qe
#516 - docs: add format docs
Pull Request -
State: closed - Opened by njzjz 11 months ago
- 1 comment
#514 - new feature DFTB+
Pull Request -
State: closed - Opened by ruio248 11 months ago
#513 - [Fix bug] dpdata.gaussian.log plugin can't locate the coords
Pull Request -
State: closed - Opened by Zhang-Zhiyuan-zzy 11 months ago
- 3 comments
#512 - [BUG] the coords can't be identified when read_from gaussian log file
Issue -
State: closed - Opened by Zhang-Zhiyuan-zzy 11 months ago
Labels: documentation, gaussian
#511 - new feature DFTB+
Pull Request -
State: closed - Opened by ruio248 11 months ago
- 2 comments
#510 - support `-1` shape in DataType
Pull Request -
State: closed - Opened by njzjz 11 months ago
- 1 comment
#509 - new feature DFTB+
Pull Request -
State: closed - Opened by ruio248 11 months ago
- 1 comment
#508 - [BUG] dpdata support cp2k v2023.1
Issue -
State: closed - Opened by PolyuWeldingSpock 11 months ago
- 4 comments
Labels: bug, help wanted, reproduced, cp2k
#507 - cp2k 2023 changes its output format
Issue -
State: closed - Opened by singlebook 11 months ago
Labels: bug, help wanted, cp2k
#506 - [pre-commit.ci] pre-commit autoupdate
Pull Request -
State: closed - Opened by pre-commit-ci[bot] 11 months ago
- 1 comment
#505 - add a public method to register new DataType in a plugin
Pull Request -
State: closed - Opened by njzjz 12 months ago
- 1 comment
#504 - Revert "pin pymatgen to 2023.7.11"
Pull Request -
State: closed - Opened by njzjz 12 months ago
- 1 comment
#501 - pin pymatgen to 2023.7.11
Pull Request -
State: closed - Opened by njzjz 12 months ago
- 1 comment
#497 - [pre-commit.ci] pre-commit autoupdate
Pull Request -
State: closed - Opened by pre-commit-ci[bot] 12 months ago
- 1 comment
#496 - Fix: bug in reading abacus md files
Pull Request -
State: closed - Opened by YuLiu98 12 months ago
- 1 comment
#495 - Fix: bug in reading abacus md files
Pull Request -
State: closed - Opened by YuLiu98 12 months ago
#494 - [pre-commit.ci] pre-commit autoupdate
Pull Request -
State: closed - Opened by pre-commit-ci[bot] 12 months ago
#493 - [pre-commit.ci] pre-commit autoupdate
Pull Request -
State: closed - Opened by pre-commit-ci[bot] almost 1 year ago
- 1 comment
#490 - docs: add badges to README
Pull Request -
State: closed - Opened by njzjz about 1 year ago
- 1 comment
#488 - [pre-commit.ci] pre-commit autoupdate
Pull Request -
State: closed - Opened by pre-commit-ci[bot] about 1 year ago
- 1 comment
#487 - Use stable sorting algorithms
Pull Request -
State: closed - Opened by njzjz about 1 year ago
- 1 comment
#486 - [BUG] _dpdata cannot recognize the cp2k9.1 output file_
Issue -
State: closed - Opened by Zhihaoiee about 1 year ago
- 2 comments
Labels: bug, cp2k
#485 - [pre-commit.ci] pre-commit autoupdate
Pull Request -
State: closed - Opened by pre-commit-ci[bot] about 1 year ago
- 1 comment
#483 - avoid modifying appended system
Pull Request -
State: closed - Opened by njzjz about 1 year ago
- 1 comment
#482 - [pre-commit.ci] pre-commit autoupdate
Pull Request -
State: closed - Opened by pre-commit-ci[bot] about 1 year ago
- 1 comment
#481 - fix customized data shape in deepmd/hdf5
Pull Request -
State: closed - Opened by njzjz about 1 year ago
#480 - [BUG] _Problems reading vasp's output file vasprun.xml
Issue -
State: closed - Opened by BZBJ224 about 1 year ago
Labels: bug, vasp
#479 - [pre-commit.ci] pre-commit autoupdate
Pull Request -
State: closed - Opened by pre-commit-ci[bot] about 1 year ago
- 1 comment
#478 - fix: writing abacus stru.
Pull Request -
State: closed - Opened by starinthesky72 about 1 year ago
- 1 comment
#477 - fix `set_size` in `to_deepmd_npy_mixed` func
Pull Request -
State: closed - Opened by iProzd about 1 year ago
- 1 comment
#476 - allow custom data types for deepmd format
Pull Request -
State: closed - Opened by njzjz about 1 year ago
- 2 comments
#474 - [pre-commit.ci] pre-commit autoupdate
Pull Request -
State: closed - Opened by pre-commit-ci[bot] about 1 year ago
- 1 comment
#472 - add new format : qe/pw/md
Pull Request -
State: open - Opened by pee8379 about 1 year ago
- 1 comment
#471 - keep atom types when using DP models
Pull Request -
State: closed - Opened by njzjz about 1 year ago
- 1 comment
#470 - [pre-commit.ci] pre-commit autoupdate
Pull Request -
State: closed - Opened by pre-commit-ci[bot] about 1 year ago
- 1 comment
#469 - deepmd/hdf5: handle empty systems and files
Pull Request -
State: closed - Opened by njzjz about 1 year ago
- 1 comment
#468 - fix RTD builds
Pull Request -
State: closed - Opened by njzjz about 1 year ago
- 1 comment
#467 - [pre-commit.ci] pre-commit autoupdate
Pull Request -
State: closed - Opened by pre-commit-ci[bot] about 1 year ago
- 1 comment
#466 - fix bug in reading cp2k/output of cp2k v9.1 (compatible with old ver)
Pull Request -
State: closed - Opened by ChiahsinChu about 1 year ago
- 3 comments
#465 - Merge master into devel
Pull Request -
State: closed - Opened by amcadmus about 1 year ago
#464 - Merge devel into master
Pull Request -
State: closed - Opened by amcadmus about 1 year ago
- 1 comment
#463 - [pre-commit.ci] pre-commit autoupdate
Pull Request -
State: closed - Opened by pre-commit-ci[bot] about 1 year ago
- 1 comment
#462 - an error processing AIMD data for CP2K
Issue -
State: closed - Opened by caojiachun about 1 year ago
- 10 comments
Labels: cp2k
#461 - reading the MD_dump file of ABACUS3.2
Pull Request -
State: closed - Opened by lauthirteen about 1 year ago
- 1 comment
#459 - add train_test_split method
Pull Request -
State: closed - Opened by njzjz about 1 year ago
- 1 comment
#458 - dpdata reported an error processing AIMD data for CP2K
Issue -
State: closed - Opened by we12306 about 1 year ago
- 1 comment
Labels: bug, help wanted, awaiting response, cp2k
#457 - add psi4/out format
Pull Request -
State: closed - Opened by njzjz about 1 year ago
- 1 comment
#456 - fix: fix kv_dict error when read xyz file
Pull Request -
State: closed - Opened by wangzyphysics about 1 year ago
- 1 comment
#455 - Change values of dpdata.LabeledSystem() and multi frames for ‘abacus/scf’
Issue -
State: closed - Opened by AroundPeking about 1 year ago
Labels: question, abacus
#453 - [pre-commit.ci] pre-commit autoupdate
Pull Request -
State: closed - Opened by pre-commit-ci[bot] about 1 year ago
- 1 comment
#452 - Add from gaussian gjf method
Pull Request -
State: closed - Opened by njzjz about 1 year ago
- 1 comment
#451 - docs: add docs for Format
Pull Request -
State: closed - Opened by njzjz about 1 year ago
- 1 comment
#450 - fix(abacus): fix bug in read LATTICE_CONSTANT in md
Pull Request -
State: closed - Opened by pxlxingliang about 1 year ago
- 5 comments
#449 - [BUG] Reading data error for ABACUS 3.2
Issue -
State: closed - Opened by scott-5 about 1 year ago
- 1 comment
Labels: bug, abacus
#448 - format codes with ruff
Pull Request -
State: closed - Opened by njzjz about 1 year ago
- 1 comment
#446 - change internel cp2k parser float precision
Pull Request -
State: closed - Opened by robinzyb about 1 year ago
- 1 comment
#445 - [pre-commit.ci] pre-commit autoupdate
Pull Request -
State: closed - Opened by pre-commit-ci[bot] about 1 year ago
- 1 comment
#444 - Update for qe v7.2
Pull Request -
State: closed - Opened by pee8379 over 1 year ago
- 1 comment
#443 - fix #359: read atom names from POTCAR if not present in OUTCAR
Pull Request -
State: open - Opened by hoba87 over 1 year ago
- 5 comments
#442 - fix #359: read atom names from POTCAR if not present in OUTCAR
Pull Request -
State: closed - Opened by hoba87 over 1 year ago
#441 - When I use a script to convert aimd_siesta to deepmd format. I encounter the following error:
Issue -
State: closed - Opened by marciosampaio over 1 year ago
- 1 comment
Labels: bug
#439 - [BUG]when cutting a dataset of cp2k/aimd, the command of data.sub_system made such a bug.
Issue -
State: closed - Opened by jiaweiGe472 over 1 year ago
- 15 comments
Labels: bug, cp2k
#438 - [BUG] fail merging three dataset from cp2k/aimd using the command of append.
Issue -
State: closed - Opened by jiaweiGe472 over 1 year ago
- 1 comment
Labels: awaiting response, cp2k
#437 - avoid decreasing precision for ASE atoms
Pull Request -
State: closed - Opened by njzjz over 1 year ago
- 1 comment
#435 - An error
Issue -
State: closed - Opened by Taixi-Feng over 1 year ago
- 2 comments
#433 - always pass codecov status
Pull Request -
State: closed - Opened by njzjz over 1 year ago
- 1 comment
#432 - Raise error when from_deepmd_npy_mixed with not-a-directory para.
Pull Request -
State: open - Opened by iProzd over 1 year ago
- 1 comment
#430 - [pre-commit.ci] pre-commit autoupdate
Pull Request -
State: closed - Opened by pre-commit-ci[bot] over 1 year ago
- 1 comment