aiidateam/aiida-wannier90-workflows issues and pull requests

#60 - Small fix in utility functions for pseudos

Pull Request - State: open - Opened by npaulish 3 days ago - 2 comments

#59 - Small fixes

Pull Request - State: closed - Opened by superstar54 10 days ago - 2 comments

#58 - Use PW bands to count number of valence bands in `Wannier90SplitWorkChain`

Pull Request - State: closed - Opened by qiaojunfeng 2 months ago

#57 - Yyahagi/main

Pull Request - State: closed - Opened by yuta-yahagi 4 months ago - 1 comment

#56 - Simplify `get_builder_from_protocol` in `ProjwfcBandsWorkChain`

Pull Request - State: closed - Opened by t-reents 8 months ago - 4 comments

#55 - Add support for PDWF with external projectors

Pull Request - State: open - Opened by jiang-yuha0 8 months ago

#54 - Update `handler_overrides` format

Pull Request - State: closed - Opened by jiang-yuha0 8 months ago

#53 - Fix override errors.

Pull Request - State: closed - Opened by jiang-yuha0 9 months ago - 3 comments

#52 - Remove deprecated file

Pull Request - State: closed - Opened by qiaojunfeng 9 months ago - 3 comments

#51 - Test CLA bot for new contributors

Pull Request - State: closed - Opened by qiaojunfeng 9 months ago - 2 comments

#50 - Remove deprecated file & Test CLA bot

Pull Request - State: closed - Opened by qiaojunfeng 9 months ago - 2 comments

#49 - Add Contributor License Agreement

Pull Request - State: closed - Opened by qiaojunfeng 9 months ago

#48 - Update dependency versions

Pull Request - State: closed - Opened by qiaojunfeng 9 months ago

#47 - Adding the support to start a Wannier90BandsWorkChain from an already computed NSCF.

Pull Request - State: closed - Opened by mikibonacci 9 months ago

#46 - Bug fix: wrong output bands

Pull Request - State: closed - Opened by jiang-yuha0 10 months ago - 1 comment

#45 - Allow skipping nscf step

Pull Request - State: closed - Opened by qiaojunfeng 10 months ago - 2 comments

#44 - Add semicore for `PseudoDojo/0.4/PBEsol/FR/standard/upf`

Pull Request - State: closed - Opened by qiaojunfeng 10 months ago - 1 comment

#43 - Update the reference files for tests.

Pull Request - State: closed - Opened by jiang-yuha0 10 months ago

#42 - Update python support and package dependencies.

Pull Request - State: closed - Opened by jiang-yuha0 10 months ago

#41 - Allow shifting bands plot with different Fermi energies

Pull Request - State: closed - Opened by qiaojunfeng 10 months ago

#40 - Avoid unnecessary errors when launching `Wannier90OptimizeWorkChain` …

Pull Request - State: closed - Opened by npaulish about 1 year ago

#39 - Clean up README.md & update authorship

Pull Request - State: closed - Opened by qiaojunfeng about 1 year ago

#38 - 📚 Fix `autodoc` reference warnings

Pull Request - State: closed - Opened by mbercx about 1 year ago

#37 - ♻️ Refactor `Wannier90WorkChain.get_builder_from_protocol()`

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

#36 - Add full support for PseudoDojo 0.5

Issue - State: closed - Opened by qiaojunfeng over 1 year ago

#35 - Enable spin orbit calculation

Pull Request - State: closed - Opened by jiang-yuha0 over 1 year ago

#34 - Add support for PseudoDojo v0.5 `standard`/`stringent`

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

#33 - How to get the hamiltonian

Issue - State: open - Opened by fangrh over 1 year ago - 1 comment

#32 - Fix codecov

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

#31 - Various fixes to improve robustness of workchain inputs validation

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

#30 - Sinature of "PwCalculation.validate_inputs_base" hass been removed

Issue - State: open - Opened by pzohzs5845 over 1 year ago - 1 comment

#29 - bug fix for gaussian weighted band_distance

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

#28 - Fix CLI plot checkerboard command

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

#27 - when computing band_distance allow for gaussian weight distribution around the FL

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

#26 - Add input for guiding centres

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

#25 - Support PseudoDojo v0.5

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

#24 - Provide support for PseudoDojo v0.5 (standard+stringent)

Issue - State: closed - Opened by mbercx over 1 year ago

#23 - Support more workchains in CLI `saveinputs`

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

#22 - Fix readthedocs & codecov

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

#21 - Fix sphinx docs

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

#20 - Use single main branch

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

#19 - Merge support-1.x branch

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

#18 - Support aiida 2.0

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

#17 - Remove deprecated `validate_inputs_base`

Pull Request - State: closed - Opened by mbercx over 1 year ago - 7 comments

#16 - Very generic error message

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

#15 - Unable to install pip install -e . inside aiida work flow

Issue - State: open - Opened by saransha-443 almost 3 years ago - 2 comments

#14 - added load_profile()

Pull Request - State: closed - Opened by ahzeeshan about 4 years ago

#13 - No load_profile in example run_automated_wannier.py

Issue - State: closed - Opened by ahzeeshan about 4 years ago - 2 comments

#12 - ModuleNotFoundError: No module named 'aiida_wannier90_workflows'

Issue - State: closed - Opened by ahzeeshan about 4 years ago - 1 comment

#11 - Made options and settings customizable for every step of the workchain

Pull Request - State: closed - Opened by Crivella over 4 years ago - 7 comments

#10 - workchain for spin-orbit-coupling

Issue - State: open - Opened by qiaojunfeng over 4 years ago - 6 comments

#9 - Questions about 'update_nscf_num_bands'

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

#8 - Do not rely on kpoints validation from aiida-quantumespresso

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

#7 - Make 'parameters' input of 'pw2wannier90' optional.

Pull Request - State: closed - Opened by greschd over 4 years ago

#6 - Propagate changes in 'parameters' when auto_projections is off.

Pull Request - State: closed - Opened by greschd over 4 years ago - 2 comments

#5 - Convert 'default' values to callables.

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

#4 - Adjust the call paramters for the seekpath_structure_analysis function accordingly.

Pull Request - State: closed - Opened by hongyi-zhao almost 5 years ago - 5 comments

GitHub / aiidateam/aiida-wannier90-workflows issues and pull requests