https://github.com/aiidateam/aiida-wannier90-workflows - v2.5.0

What's Changed

• Add inputs to compute Fermi surface by @npaulish in https://github.com/aiidateam/aiida-wannier90-workflows/pull/66
• Fix NameError when aiida-hyperqueue not installed by @npaulish in https://github.com/aiidateam/aiida-wannier90-workflows/pull/67
• Fix labels and names by @jiang-yuha0 in https://github.com/aiidateam/aiida-wannier90-workflows/pull/68
• Enable collinear spin calculation by @jiang-yuha0 in https://github.com/aiidateam/aiida-wannier90-workflows/pull/70

Full Changelog: https://github.com/aiidateam/aiida-wannier90-workflows/compare/v2.4.0...v2.5.0

- Python
Published by qiaojunfeng 8 months ago

https://github.com/aiidateam/aiida-wannier90-workflows - v2.4.0

What's Changed

• Use PW bands to count number of valence bands in Wannier90SplitWorkChain by @qiaojunfeng in https://github.com/aiidateam/aiida-wannier90-workflows/pull/58
• Small fixes by @superstar54 in https://github.com/aiidateam/aiida-wannier90-workflows/pull/59
• Small fix in utility functions for pseudos by @npaulish in https://github.com/aiidateam/aiida-wannier90-workflows/pull/60
• Changes in Magnetic Systems Calculations and External Projector by @jiang-yuha0 in https://github.com/aiidateam/aiida-wannier90-workflows/pull/62

New Contributors

• @superstar54 made their first contribution in https://github.com/aiidateam/aiida-wannier90-workflows/pull/59

Full Changelog: https://github.com/aiidateam/aiida-wannier90-workflows/compare/v2.3.0...v2.4.0

- Python
Published by qiaojunfeng 10 months ago

https://github.com/aiidateam/aiida-wannier90-workflows - v2.3.0

What's Changed

• Avoid unnecessary errors when launching Wannier90OptimizeWorkChain … by @npaulish in https://github.com/aiidateam/aiida-wannier90-workflows/pull/40
• Enable spin orbit calculation by @jiang-yuha0 in https://github.com/aiidateam/aiida-wannier90-workflows/pull/35
• Update the reference files for tests. by @jiang-yuha0 in https://github.com/aiidateam/aiida-wannier90-workflows/pull/43
• Update python support and package dependencies. by @jiang-yuha0 in https://github.com/aiidateam/aiida-wannier90-workflows/pull/42
• Allow shifting bands plot with different Fermi energies by @qiaojunfeng in https://github.com/aiidateam/aiida-wannier90-workflows/pull/41
• Allow skipping nscf step by @qiaojunfeng in https://github.com/aiidateam/aiida-wannier90-workflows/pull/45
• Update dependency versions by @qiaojunfeng in https://github.com/aiidateam/aiida-wannier90-workflows/pull/48
• Remove deprecated file by @qiaojunfeng in https://github.com/aiidateam/aiida-wannier90-workflows/pull/52
• Add semicore for PseudoDojo/0.4/PBEsol/FR/standard/upf by @qiaojunfeng in https://github.com/aiidateam/aiida-wannier90-workflows/pull/44
• Fix override errors. by @jiang-yuha0 in https://github.com/aiidateam/aiida-wannier90-workflows/pull/53
• Bug fix: wrong output bands by @jiang-yuha0 in https://github.com/aiidateam/aiida-wannier90-workflows/pull/46
• Update handler_overrides format by @jiang-yuha0 in https://github.com/aiidateam/aiida-wannier90-workflows/pull/54
• Simplify get_builder_from_protocol in ProjwfcBandsWorkChain by @t-reents in https://github.com/aiidateam/aiida-wannier90-workflows/pull/56

New Contributors

• @jiang-yuha0 made their first contribution in https://github.com/aiidateam/aiida-wannier90-workflows/pull/35
• @t-reents made their first contribution in https://github.com/aiidateam/aiida-wannier90-workflows/pull/56

Full Changelog: https://github.com/aiidateam/aiida-wannier90-workflows/compare/v2.2.0...v2.3.0

- Python
Published by qiaojunfeng over 1 year ago

https://github.com/aiidateam/aiida-wannier90-workflows - v2.2.0

What's Changed

• Support more workchains in CLI saveinputs by @qiaojunfeng in https://github.com/aiidateam/aiida-wannier90-workflows/pull/23
• Remove deprecated validate_inputs_base by @mbercx in https://github.com/aiidateam/aiida-wannier90-workflows/pull/17
• when computing band_distance allow for gaussian weight distribution around the FL by @npaulish in https://github.com/aiidateam/aiida-wannier90-workflows/pull/27
• Add input for guiding centres by @qiaojunfeng in https://github.com/aiidateam/aiida-wannier90-workflows/pull/26
• Fix CLI plot checkerboard command by @qiaojunfeng in https://github.com/aiidateam/aiida-wannier90-workflows/pull/28
• bug fix for gaussian weighted band_distance by @npaulish in https://github.com/aiidateam/aiida-wannier90-workflows/pull/29
• Fix codecov by @qiaojunfeng in https://github.com/aiidateam/aiida-wannier90-workflows/pull/32
• Various fixes to improve robustness of workchain inputs validation by @qiaojunfeng in https://github.com/aiidateam/aiida-wannier90-workflows/pull/31
• 📚 Fix autodoc reference warnings by @mbercx in https://github.com/aiidateam/aiida-wannier90-workflows/pull/38
• Add support for PseudoDojo v0.5 standard/stringent by @mbercx in https://github.com/aiidateam/aiida-wannier90-workflows/pull/34
• ♻️ Refactor Wannier90WorkChain.get_builder_from_protocol() by @mbercx in https://github.com/aiidateam/aiida-wannier90-workflows/pull/37
• Clean up README.md & update authorship by @qiaojunfeng in https://github.com/aiidateam/aiida-wannier90-workflows/pull/39

New Contributors

• @mbercx made their first contribution in https://github.com/aiidateam/aiida-wannier90-workflows/pull/17
• @npaulish made their first contribution in https://github.com/aiidateam/aiida-wannier90-workflows/pull/27

Full Changelog: https://github.com/aiidateam/aiida-wannier90-workflows/compare/v2.1.0...v2.2.0

- Python
Published by qiaojunfeng over 2 years ago

https://github.com/aiidateam/aiida-wannier90-workflows - v2.1.0

Support AiiDA v2.0

- Python
Published by qiaojunfeng over 2 years ago

https://github.com/aiidateam/aiida-wannier90-workflows - v2.0.0b1

Release for Wannier 2022 Summer School

- Python
Published by qiaojunfeng almost 4 years ago