Ecosyste.ms: Issues

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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

#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

#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