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

#429 - add a method to remove outlier frames

Pull Request - State: closed - Opened by njzjz over 1 year ago - 1 comment

#427 - Merge master into devel

Pull Request - State: closed - Opened by amcadmus over 1 year ago

#426 - Merge devel into master

Pull Request - State: closed - Opened by amcadmus over 1 year ago - 1 comment

#425 - fix: standardize the deepmd/npy/mixed format

Pull Request - State: closed - Opened by iProzd over 1 year ago - 1 comment

#424 - Correct the headers in README.md

Pull Request - State: closed - Opened by iProzd over 1 year ago - 3 comments

#422 - Add support for 'deepmd/mixed' format with dpdata.MultiSystems

Pull Request - State: closed - Opened by iProzd over 1 year ago - 4 comments

#420 - follow the numpydoc style guide

Pull Request - State: closed - Opened by njzjz over 1 year ago - 1 comment

#419 - add .git-blame-ignore-revs to hide formatting changes in git blame

Pull Request - State: closed - Opened by njzjz over 1 year ago - 1 comment

#418 - add isort to sort imports

Pull Request - State: closed - Opened by njzjz over 1 year ago - 1 comment

#417 - refactor(abacus): get energy by keyword "final etot is" in abacus/scf

Pull Request - State: closed - Opened by pxlxingliang over 1 year ago - 1 comment

#416 - pin parmed version for py37

Pull Request - State: closed - Opened by njzjz over 1 year ago - 1 comment

#415 - docs: add the list of drivers and minimizers

Pull Request - State: closed - Opened by njzjz over 1 year ago

#414 - format Python codes in docs

Pull Request - State: closed - Opened by njzjz over 1 year ago - 1 comment

#413 - lint and automatic lint

Pull Request - State: closed - Opened by njzjz over 1 year ago - 3 comments

#410 - fix a doc typo in plugins/gaussian.py

Pull Request - State: closed - Opened by njzjz over 1 year ago - 1 comment

#409 - Fix(abacus/relax): refactor the read of results from log file

Pull Request - State: closed - Opened by pxlxingliang over 1 year ago

#408 - ibrav > 1 not supported yet.

Issue - State: open - Opened by francescomambretti over 1 year ago - 3 comments
Labels: feature request, qe

#407 - accept np.ndarray as index

Pull Request - State: closed - Opened by njzjz over 1 year ago

#404 - [BUG]Dpdata-Gaussian Error

Issue - State: closed - Opened by wuxxuu over 1 year ago - 4 comments
Labels: question

#403 - docs: update installation commands

Pull Request - State: closed - Opened by njzjz over 1 year ago - 1 comment

#401 - fix a bug in #397

Pull Request - State: closed - Opened by njzjz over 1 year ago - 1 comment

#400 - fix pass action

Pull Request - State: closed - Opened by njzjz over 1 year ago - 1 comment

#397 - gaussian: support PBC

Pull Request - State: closed - Opened by njzjz over 1 year ago - 1 comment

#396 - Merge master into devel

Pull Request - State: closed - Opened by amcadmus over 1 year ago - 1 comment

#395 - Merge devel into master

Pull Request - State: closed - Opened by amcadmus over 1 year ago - 1 comment

#394 - Fix: remove the reading of `ntype` in the parsing of abacus structure

Pull Request - State: closed - Opened by pxlxingliang over 1 year ago - 1 comment

#393 - New feature request for perturbation process

Issue - State: closed - Opened by LiangWenshuo1118 over 1 year ago
Labels: enhancement

#392 - Update README.md: add 'abacus/stru' format key

Pull Request - State: closed - Opened by LiangWenshuo1118 over 1 year ago - 1 comment

#390 - Merge master into devel

Pull Request - State: closed - Opened by amcadmus over 1 year ago - 1 comment

#389 - Merge devel into master

Pull Request - State: closed - Opened by amcadmus over 1 year ago

#388 - sort by atom idx for dump

Pull Request - State: closed - Opened by njzjz over 1 year ago - 1 comment

#387 - Merge master into devel

Pull Request - State: closed - Opened by amcadmus over 1 year ago - 1 comment

#386 - docs: update information about Python requirements

Pull Request - State: closed - Opened by njzjz over 1 year ago

#385 - Merge devel into master

Pull Request - State: closed - Opened by amcadmus over 1 year ago

#384 - add pass step to GitHub Actions

Pull Request - State: closed - Opened by njzjz over 1 year ago - 1 comment

#383 - fix issue #381.

Pull Request - State: closed - Opened by amcadmus over 1 year ago - 2 comments

#382 - add Optional to type hints when default is None

Pull Request - State: closed - Opened by njzjz over 1 year ago

#378 - Error with converting CP2K AIMD_output

Issue - State: closed - Opened by yunjian-hash over 1 year ago - 12 comments
Labels: bug, help wanted, awaiting response, cp2k

#377 - fix bug in reading trajs with random tid

Pull Request - State: closed - Opened by Angel-Jia over 1 year ago - 2 comments

#376 - fix bug in reading trajs with random tid

Pull Request - State: closed - Opened by Angel-Jia over 1 year ago

#375 - [BUG] Bug in reading lammps trajectory files with random type id

Issue - State: closed - Opened by Angel-Jia over 1 year ago
Labels: bug

#373 - fix codecov

Pull Request - State: closed - Opened by njzjz over 1 year ago

#372 - support max_steps for ase minimizer

Pull Request - State: closed - Opened by njzjz over 1 year ago

#370 - remove duplicated rot_lower_triangular

Pull Request - State: closed - Opened by njzjz over 1 year ago

#369 - drop Python 3.6 support

Pull Request - State: closed - Opened by njzjz over 1 year ago - 1 comment

#368 - fix(abacus): do not collect the unconverged structure for AIMD

Pull Request - State: closed - Opened by pxlxingliang over 1 year ago - 3 comments

#367 - A more efficient way of reading MD trajectory

Issue - State: open - Opened by njzjz over 2 years ago - 3 comments
Labels: enhancement, lammps

#366 - migrate from setup.py to pyproject.toml

Pull Request - State: closed - Opened by njzjz over 1 year ago

#364 - merge master into devel

Pull Request - State: closed - Opened by amcadmus over 1 year ago - 1 comment

#363 - merge devel into master

Pull Request - State: closed - Opened by amcadmus over 1 year ago

#362 - fix compatible with importlib_metadata 5.0.0 and Python 3.12

Pull Request - State: closed - Opened by njzjz almost 2 years ago - 1 comment

#361 - fix #359: reading atom names from POTCAR lines in OUTCAR

Pull Request - State: closed - Opened by hoba87 almost 2 years ago - 2 comments

#360 - fix: fix the judgement of convergence in abacus/scf

Pull Request - State: closed - Opened by pxlxingliang almost 2 years ago - 1 comment

#359 - [BUG] LabeledSystem from OUTCAR not working

Issue - State: open - Opened by hoba87 almost 2 years ago - 6 comments
Labels: bug, vasp

#358 - bugfix: add pbc information from ase atoms

Pull Request - State: closed - Opened by njzjz almost 2 years ago - 1 comment

#357 - 3dmol format for visualization in jupyter

Pull Request - State: closed - Opened by njzjz almost 2 years ago - 4 comments

#348 - [BUG]When I use a script to convert OUTCAR to npy format, I encounter the following error：

Issue - State: closed - Opened by BraunSakai almost 2 years ago - 2 comments
Labels: bug, reproduced, vasp

#347 - [BUG] OUTCAR transformation

Issue - State: closed - Opened by mukui123 almost 2 years ago - 4 comments
Labels: bug, reproduced, vasp

#344 - Code format

Issue - State: closed - Opened by zezhong-zhang almost 2 years ago - 4 comments

#332 - add the support for abacus/relax

Pull Request - State: closed - Opened by pxlxingliang almost 2 years ago

#331 - [BUG] fmt="cp2k/aimd_output" unable to read CP2K9.1 log file

Issue - State: closed - Opened by JoesonCheung almost 2 years ago - 1 comment
Labels: bug, help wanted, reproduced, cp2k

#326 - [Feature Request] to support multiple versions of cp2k

Issue - State: closed - Opened by HuangJiameng almost 2 years ago - 9 comments
Labels: enhancement, cp2k

#321 - Difference in virial data from cp2k `.log` file and `.stress` file

Issue - State: closed - Opened by PWFYeung about 2 years ago
Labels: wontfix, cp2k

#320 - [BUG] fmt="cp2k/output" unable to read CP2K log file

Issue - State: closed - Opened by PWFYeung about 2 years ago - 1 comment
Labels: question, reproduced, cp2k

#304 - add Minimizer plugin and System.minimize method

Pull Request - State: closed - Opened by njzjz about 2 years ago - 1 comment

#296 - [BUG] Read `qe/cp/traj` with unit `angstrom` without `.cel` file

Issue - State: open - Opened by LavendaRaphael about 2 years ago
Labels: bug, qe

#294 - discriminate frames with virials labels in Multisystem class

Pull Request - State: open - Opened by PKUfjh about 2 years ago - 2 comments

#276 - supported non-orthogonal cells for amber/md

Pull Request - State: open - Opened by njzjz about 2 years ago - 1 comment

#268 - [BUG] issue with format 'qe/pw/scf'

Issue - State: closed - Opened by zyliu06 about 2 years ago - 3 comments
Labels: bug, qe

#255 - The trouble encountered in extracting data from 'OUTCAR'

Issue - State: closed - Opened by Superionichuan over 2 years ago - 2 comments
Labels: vasp

#241 - Dpdata is not compatible with vasp6.3

Issue - State: closed - Opened by WU2JING over 2 years ago - 2 comments
Labels: bug, vasp

#236 - add reading cp2k 8.2 output

Pull Request - State: closed - Opened by dmh1998dmh over 2 years ago - 5 comments

#212 - [BUG] `virials` issue in vasprun.xml

Issue - State: closed - Opened by hezhengda over 2 years ago - 1 comment
Labels: bug, vasp

#210 - Failed to read cp2k aimd files - energy difference between xyz and log

Issue - State: closed - Opened by TinacciL over 2 years ago - 4 comments
Labels: invalid, cp2k

#196 - Error with new version of CP2K package

Issue - State: closed - Opened by fmatusalem almost 3 years ago - 4 comments
Labels: bug, cp2k

#185 - Problem reading multiple OUTCAR files

Issue - State: closed - Opened by Miserablegit75 almost 3 years ago - 2 comments
Labels: wontfix

#173 - After loading cp2k data, the result is empty

Issue - State: closed - Opened by Roy-Kid almost 3 years ago - 1 comment
Labels: invalid, cp2k

#170 - [Feature Request] Add unit tests

Issue - State: closed - Opened by njzjz almost 3 years ago
Labels: enhancement

#167 - Dpdata with DFTB+

Issue - State: closed - Opened by zcb-code about 3 years ago - 4 comments
Labels: enhancement

#161 - Automatically trigger virtual environment packing

Issue - State: closed - Opened by tuoping about 3 years ago
Labels: enhancement

#160 - Automatize virtual environment packing with pypi

Issue - State: closed - Opened by tuoping about 3 years ago
Labels: enhancement

#159 - Automatize virtual environment packing with conda

Issue - State: closed - Opened by tuoping about 3 years ago
Labels: enhancement

#152 - [Feature Request] Converting OUTCAR not fully successful when NWRITE is specified in INCAR

Issue - State: closed - Opened by DingChangjie about 3 years ago - 2 comments
Labels: enhancement, vasp

#148 - [BUG] Failure in Gaussian's parser

Issue - State: closed - Opened by Zhang-pchao about 3 years ago - 10 comments
Labels: bug, gaussian

#146 - The dpdata is not supported with the vasp6.2.0 for make data set.

Issue - State: closed - Opened by zcb-code about 3 years ago - 2 comments
Labels: bug, vasp

#139 - Failed to read cp2k aimd files from restarted files

Issue - State: closed - Opened by dmh1998dmh about 3 years ago - 3 comments
Labels: bug, cp2k

#130 - Added the possibility of reading compressed vasprun.xml files.

Pull Request - State: open - Opened by hyllios over 3 years ago - 1 comment

#126 - The cp2k module gives incorrect result

Issue - State: closed - Opened by singlebook over 3 years ago - 3 comments
Labels: bug, cp2k

#119 - VASP virial data processing

Issue - State: closed - Opened by ssrokyz over 3 years ago - 2 comments
Labels: invalid, vasp

#116 - Fix bug in log.py

Pull Request - State: closed - Opened by trollchu over 3 years ago - 3 comments

#115 - dpdata label system read ase db file

Pull Request - State: open - Opened by jwz360 almost 4 years ago - 2 comments

#103 - Converting cp2k data to dp data

Issue - State: closed - Opened by siddarthachar about 4 years ago - 19 comments
Labels: cp2k