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Abinit workflows #90

Merged
merged 60 commits into from
May 5, 2023
Merged

Abinit workflows #90

merged 60 commits into from
May 5, 2023

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gpetretto
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Summary

  • updated input set generator to move most of the logic in the base class and introduce single attributes for the changes of factory and input parameters (e.g. factory_kwargs, user_abinit_input_settings)
  • removed some methods from the input set generator and makers as they are not needed anymore or would be complicated to maintain.
  • added powerups to modify the abinit input sets inside Jobs, Flows and Makers.
  • updated and added tests with modified tests folder structure. Files in test_data are now compressed.
  • updated abipy reference

Todo

  • update abinit docs for tests if changes are accepted

JaGeo and others added 30 commits March 21, 2023 15:50
@JaGeo
Adapt number of bands in preconverge step
5feb790
@JaGeo
Fix tests
1a5de31
@JaGeo
Merge branch 'materialsproject:main' into Fix_preconverge
7614edc
@JaGeo
Fix tests
77df27d
@JaGeo
Merge branch 'Fix_preconverge' of github.com:JaGeo/atomate2 into Fix_…
e50fb86 
…preconverge
@JaGeo
Change kpoint schmema
8641507
@JaGeo
Tutorial
28c6965
@JaGeo
precommit
e760d7e
@JaGeo
inrease density
3c28a83
@JaGeo
First pass at implementing LobsterUniformMaker
8c4141c
@JaGeo
Remove append_name
992e21d
@JaGeo
Fix tests
eb5ce54
@JaGeo
Fix precommit
79e56c3
@JaGeo
Fix schema if describe is None
1a451e8
@JaGeo
Add tests for uniform maker
4f0f65e
@JaGeo
Fix linting
33133e5
@JaGeo
make constant
6532893
@utf
Merge pull request materialsproject#277 from JaGeo/Fix_preconverge
161f685 
Improve Lobster workflow preconverge step, kpoints, docs
@naik-aakash
fix lso dos of lobster being not saved in schema
3cc00a6
@utf
Merge pull request materialsproject#279 from naik-aakash/fix_schema_l…
61fe712 
…sodos
@naik-aakash
Update schemas.py
99d61a5 
Add missing has_doscar_lso key to Lobsterour doc model
@dependabot
Bump pydantic from 1.10.6 to 1.10.7
2b3b0ba 
Bumps [pydantic](https://github.com/pydantic/pydantic) from 1.10.6 to 1.10.7.
- [Release notes](https://github.com/pydantic/pydantic/releases)
- [Changelog](https://github.com/pydantic/pydantic/blob/v1.10.7/HISTORY.md)
- [Commits](pydantic/pydantic@v1.10.6...v1.10.7)

---
updated-dependencies:
- dependency-name: pydantic
  dependency-type: direct:production
  update-type: version-update:semver-patch
...

Signed-off-by: dependabot[bot] <[email protected]>
@depend-a-lot-bot
Merge pull request materialsproject#284 from materialsproject/dependa…
5b9631a 
…bot/pip/pydantic-1.10.7

Dependabot-bot is merging PR for package pydantic to 1.10.7
@dependabot
Bump pymatgen from 2023.3.10 to 2023.3.23
0238690 
Bumps [pymatgen](https://github.com/materialsproject/pymatgen) from 2023.3.10 to 2023.3.23.
- [Release notes](https://github.com/materialsproject/pymatgen/releases)
- [Changelog](https://github.com/materialsproject/pymatgen/blob/master/CHANGES.rst)
- [Commits](materialsproject/pymatgen@v2023.3.10...v2023.3.23)

---
updated-dependencies:
- dependency-name: pymatgen
  dependency-type: direct:production
  update-type: version-update:semver-patch
...

Signed-off-by: dependabot[bot] <[email protected]>
@dependabot
Bump pymatgen-analysis-defects from 2023.3.3 to 2023.3.25
09cb956 
Bumps [pymatgen-analysis-defects](https://github.com/materialsproject/pymatgen-analysis-defects) from 2023.3.3 to 2023.3.25.
- [Release notes](https://github.com/materialsproject/pymatgen-analysis-defects/releases)
- [Commits](materialsproject/pymatgen-analysis-defects@v2023.03.03...v2023.03.25)

---
updated-dependencies:
- dependency-name: pymatgen-analysis-defects
  dependency-type: direct:production
  update-type: version-update:semver-patch
...

Signed-off-by: dependabot[bot] <[email protected]>
@utf
Merge pull request materialsproject#285 from materialsproject/dependa…
4a7a13e 
…bot/pip/pymatgen-analysis-defects-2023.3.25

Bump pymatgen-analysis-defects from 2023.3.3 to 2023.3.25
@utf
Merge pull request materialsproject#281 from materialsproject/dependa…
5cc544d 
…bot/pip/pymatgen-2023.3.23

Bump pymatgen from 2023.3.10 to 2023.3.23
@naik-aakash
Merge branch 'materialsproject:main' into fix_schema_lsodos
8fab9b6
@naik-aakash
fix linting error and update lobsterpy version
c22f80a
@utf
Merge pull request materialsproject#286 from naik-aakash/fix_schema_l…
4d5e6cb 
…sodos

add has_doscar_lso field to Lobsterout schema model and update lobsterpy version
utf and others added 29 commits March 28, 2023 10:24
@utf
Merge pull request materialsproject#288 from materialsproject/dependa…
ed6a81e 
…bot/pip/emmet-core-0.51.6

Bump emmet-core from 0.51.0 to 0.51.6
@naik-aakash
fix _get_strong_bonds function
05a0088
@utf
Merge pull request materialsproject#289 from naik-aakash/fix_get_stro…
8b7835f 
…ng_bonds_lobster_schema

fix _get_strong_bonds function
@utf
Autoupdate pre-commit
de92307
@jmmshn
rm hostname
3b05715
@jmmshn
dummy field to make existing fws not error out
7def2b4
@utf
Merge pull request materialsproject#292 from jmmshn/rm_host
a5ead4f 
[Bug Fix] For stringing defect calculations together
@dependabot
Bump ipython from 8.11.0 to 8.12.0
2d8f357 
Bumps [ipython](https://github.com/ipython/ipython) from 8.11.0 to 8.12.0.
- [Release notes](https://github.com/ipython/ipython/releases)
- [Commits](ipython/ipython@8.11.0...8.12.0)

---
updated-dependencies:
- dependency-name: ipython
  dependency-type: direct:production
  update-type: version-update:semver-minor
...

Signed-off-by: dependabot[bot] <[email protected]>
@depend-a-lot-bot
Merge pull request materialsproject#294 from materialsproject/dependa…
33dce22 
…bot/pip/ipython-8.12.0

Dependabot-bot is merging PR for package ipython to 8.12.0
@dependabot
Bump phonopy from 2.17.2 to 2.18.0
dc4b6b4 
Bumps [phonopy](https://phonopy.github.io/phonopy/) from 2.17.2 to 2.18.0.

---
updated-dependencies:
- dependency-name: phonopy
  dependency-type: direct:production
  update-type: version-update:semver-minor
...

Signed-off-by: dependabot[bot] <[email protected]>
@utf
Merge pull request materialsproject#295 from materialsproject/dependa…
c6bd6d6 
…bot/pip/phonopy-2.18.0

Bump phonopy from 2.17.2 to 2.18.0
@jmmshn
update
da41a6c
@jmmshn
update
e3c5b65
@jmmshn
Merge remote-tracking branch 'mp/main' into main
635d55f
@jmmshn
update
de43c11
@jmmshn
update
efa28b3
@jmmshn
update
10935c1
@jmmshn
Merge branch 'main' into dev
eafb1e8
@jmmshn
update
14617e2
@utf
Merge pull request materialsproject#297 from jmmshn/dev
4a9dc11 
BUGFIX `auto_lreal`
@dependabot
Bump pymatgen-analysis-defects from 2023.3.25 to 2023.4.5
ca71548 
Bumps [pymatgen-analysis-defects](https://github.com/materialsproject/pymatgen-analysis-defects) from 2023.3.25 to 2023.4.5.
- [Release notes](https://github.com/materialsproject/pymatgen-analysis-defects/releases)
- [Commits](materialsproject/pymatgen-analysis-defects@v2023.03.25...v2023.04.05)

---
updated-dependencies:
- dependency-name: pymatgen-analysis-defects
  dependency-type: direct:production
  update-type: version-update:semver-minor
...

Signed-off-by: dependabot[bot] <[email protected]>
@depend-a-lot-bot
Merge pull request materialsproject#305 from materialsproject/dependa…
42adce9 
…bot/pip/pymatgen-analysis-defects-2023.4.5

Dependabot-bot is merging PR for package pymatgen-analysis-defects to 2023.4.5
@dependabot
Bump pytest from 7.2.2 to 7.3.0
41147b5 
Bumps [pytest](https://github.com/pytest-dev/pytest) from 7.2.2 to 7.3.0.
- [Release notes](https://github.com/pytest-dev/pytest/releases)
- [Changelog](https://github.com/pytest-dev/pytest/blob/main/CHANGELOG.rst)
- [Commits](pytest-dev/pytest@7.2.2...7.3.0)

---
updated-dependencies:
- dependency-name: pytest
  dependency-type: direct:production
  update-type: version-update:semver-minor
...

Signed-off-by: dependabot[bot] <[email protected]>
@depend-a-lot-bot
Merge pull request materialsproject#307 from materialsproject/dependa…
9c99ccd 
…bot/pip/pytest-7.3.0

Dependabot-bot is merging PR for package pytest to 7.3.0
@gpetretto
change logic of input set generator. update tests
74a2158
@gpetretto
update abipy version
458377a
@gpetretto
Merge remote-tracking branch 'upstream/main' into abinit2
46f6470
@gpetretto
fix lint
ebe4411
@gpetretto
more lint
676432a
@davidwaroquiers davidwaroquiers merged commit ed25422 into davidwaroquiers:abinit_workflows May 5, 2023
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6 participants
@gpetretto @davidwaroquiers @JaGeo @utf @naik-aakash @jmmshn