lsmo-epfl/aiida-ddec issues and pull requests

#36 - Provide `aiida-core` v2 support

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

#35 - Modernise package configuration

Pull Request - State: closed - Opened by mpougin about 2 years ago - 8 comments

#34 - fix pytest fixtures

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

#33 - CI problems

Issue - State: closed - Opened by mpougin about 2 years ago

#32 - modify parser to extract results from cp2k9.x outfile

Pull Request - State: closed - Opened by mpougin about 2 years ago - 9 comments

#31 - Parse core e cp2k9.x

Pull Request - State: closed - Opened by mpougin about 2 years ago

#30 - modify parser function to extract core electrons from cp2k-9 outfile

Pull Request - State: closed - Opened by mpougin almost 3 years ago - 7 comments

#29 - prepare release 1.1.0

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

#28 - prepare release 1.1.0

Pull Request - State: closed - Opened by ltalirz over 3 years ago - 1 comment

#27 - ddec and cp2k calculation on different computers

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

#26 - updates for aiida 2.0

Pull Request - State: closed - Opened by ltalirz over 3 years ago - 1 comment

#25 - Modernize testing

Pull Request - State: closed - Opened by ltalirz about 4 years ago - 10 comments

#24 - Prepare release 1.0.0

Pull Request - State: closed - Opened by yakutovicha over 4 years ago - 1 comment

#23 - make new release

Issue - State: closed - Opened by ltalirz over 4 years ago - 2 comments

#22 - Add vasp support and more

Pull Request - State: closed - Opened by pzarabadip over 4 years ago - 3 comments

#21 - enable setting atomic density path as code extra

Pull Request - State: closed - Opened by ltalirz almost 5 years ago - 1 comment

#20 - fix default resources

Pull Request - State: closed - Opened by ltalirz almost 5 years ago

#19 - please add "Framework::AiiDA" classifer to setup.json

Issue - State: closed - Opened by ltalirz almost 5 years ago - 1 comment

#18 - Chargemol (DDEC calculator) is not a serial code

Issue - State: closed - Opened by danieleongari almost 5 years ago - 5 comments

#17 - add default resources

Pull Request - State: closed - Opened by ltalirz almost 5 years ago

#16 - Fix atomic density path if missing final `/`

Issue - State: closed - Opened by danieleongari about 5 years ago - 2 comments

#15 - add label and call_link_label to wc

Pull Request - State: closed - Opened by danieleongari about 5 years ago

#14 - Work on setup.json and setup.py

Pull Request - State: closed - Opened by yakutovicha over 5 years ago

#13 - Merge branch 'develop'

Pull Request - State: closed - Opened by yakutovicha over 5 years ago

#12 - Warn or allow the user to use different computers for the electronic calculation and DDEC

Issue - State: closed - Opened by danieleongari over 5 years ago - 2 comments

#11 - Check if the parser is general

Issue - State: open - Opened by danieleongari over 5 years ago

#10 - Improve parser (fixed errors)

Pull Request - State: closed - Opened by danieleongari over 5 years ago

#9 - Add test for xyz to cif converter

Issue - State: open - Opened by yakutovicha over 5 years ago

#8 - Remove Cp2kMultistageDdecWorkChain

Issue - State: closed - Opened by yakutovicha over 5 years ago - 1 comment

#7 - Improve parser

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

#6 - Fixed CIF parsing

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

#5 - Add travis that is based on docker