Ecosyste.ms: Issues

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GitHub / deepmodeling/dpdata issues and pull requests

#304 - add Minimizer plugin and System.minimize method

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

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

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

#294 - discriminate frames with virials labels in Multisystem class

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

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

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

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

Issue - State: closed - Opened by zyliu06 over 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 almost 3 years ago - 5 comments

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

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

#196 - Error with new version of CP2K package

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

#185 - Problem reading multiple OUTCAR files

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

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

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

#170 - [Feature Request] Add unit tests

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

#167 - Dpdata with DFTB+

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

#161 - Automatically trigger virtual environment packing

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

#160 - Automatize virtual environment packing with pypi

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

#159 - Automatize virtual environment packing with conda

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

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

Issue - State: closed - Opened by Zhang-pchao over 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 over 3 years ago - 2 comments
Labels: bug, vasp

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

Issue - State: closed - Opened by dmh1998dmh over 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 almost 4 years ago - 2 comments
Labels: invalid, vasp

#116 - Fix bug in log.py

Pull Request - State: closed - Opened by trollchu almost 4 years ago - 3 comments

#115 - dpdata label system read ase db file

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

#103 - Converting cp2k data to dp data

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