Ecosyste.ms: Issues

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GitHub / zhubonan/aiida-castep issues and pull requests

#25 - Fix for empty lines

Pull Request - State: closed - Opened by asamli over 2 years ago

#24 - Fix for false maths library error

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

#23 - Processing Mulliken data fix

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

#22 - improve controlling mock via MOCK_CODE_BASE

Issue - State: open - Opened by zhubonan over 2 years ago
Labels: testing

#21 - Add AiiDA v2 compatibility

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

#20 - Added spin parsing to raw_parser

Pull Request - State: closed - Opened by asamli almost 3 years ago - 2 comments

#19 - Catch cases where CASTEP recovers from LAPACK error

Issue - State: open - Opened by zhubonan almost 3 years ago

#18 - add aiida-pseudos support

Issue - State: closed - Opened by zhubonan almost 3 years ago - 1 comment

#16 - Fix a bug where weightless kpoints cannot be passed

Pull Request - State: closed - Opened by zhubonan about 3 years ago - 1 comment

#15 - Fixed typo in castep.py and issue with unweighted k-points in inpgen.py

Pull Request - State: closed - Opened by asamli about 3 years ago - 1 comment

#14 - Docs and bugfixes from a fresh install

Pull Request - State: closed - Opened by ml-evs over 3 years ago - 5 comments

#13 - Inherit from BaseRestartWorkflow in AiiDA core

Issue - State: open - Opened by zhubonan over 3 years ago - 1 comment

#12 - Issue when importing GroupTypeString

Issue - State: open - Opened by giovannipizzi over 3 years ago - 1 comment

#10 - Multiple efermi energy

Issue - State: open - Opened by zhubonan about 4 years ago

#9 - Add `WorkChain` tutorial

Issue - State: open - Opened by zhubonan over 4 years ago

#8 - Let pseudopotential families support mixing OTFG, usp and upf

Issue - State: open - Opened by zhubonan almost 5 years ago - 2 comments

#7 - More robust raw parser to support iprint > 1

Issue - State: open - Opened by zhubonan almost 5 years ago

#6 - parse structure with kindnames

Issue - State: open - Opened by zhubonan almost 5 years ago

#5 - Write WorkChain tests

Issue - State: open - Opened by zhubonan almost 5 years ago

#4 - Migrate from GitLab

Issue - State: closed - Opened by zhubonan almost 5 years ago

#3 - Add utility tool for investigating relaxation

Issue - State: open - Opened by zhubonan almost 5 years ago

#2 - Migrate CI from GitLab to GitHub actions

Issue - State: closed - Opened by zhubonan almost 5 years ago

#1 - Update the return codes

Issue - State: open - Opened by zhubonan almost 5 years ago