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Merge main #1555

Merged
merged 60 commits into from
Sep 6, 2024
Merged

Merge main #1555

merged 60 commits into from
Sep 6, 2024

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jan-janssen
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dependabot bot and others added 30 commits August 20, 2024 08:29
@dependabot
Bump pyiron-base from 0.9.12 to 0.10.0
be5ede2 
Bumps [pyiron-base](https://github.com/pyiron/pyiron_base) from 0.9.12 to 0.10.0.
- [Release notes](https://github.com/pyiron/pyiron_base/releases)
- [Changelog](https://github.com/pyiron/pyiron_base/blob/main/CHANGELOG.md)
- [Commits](pyiron/pyiron_base@pyiron_base-0.9.12...pyiron_base-0.10.0)

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

Signed-off-by: dependabot[bot] <support@github.com>
@jan-janssen
Update environment.yml
b62c82b
@jan-janssen
Update environment-docs.yml
9e1db77
@jan-janssen
Update environment.yml
c80d718
@jan-janssen
Rename dictionary objects to obj_dict
392d953
@pre-commit-ci
[pre-commit.ci] auto fixes from pre-commit.com hooks
77b0940 
for more information, see https://pre-commit.ci
@samwaseda
Give it a try with a new file name
e88cc58
@samwaseda
again, add extension
85c7c59
@samwaseda
correct path
1ed73e7
@pre-commit-ci
[pre-commit.ci] auto fixes from pre-commit.com hooks
880df96 
for more information, see https://pre-commit.ci
@jan-janssen
Update environment-old.yml
3cf8cd2
@jan-janssen
Update unittests_old.yml
29ce793
@dependabot
Bump structuretoolkit from 0.0.27 to 0.0.28
4f2dabf 
Bumps [structuretoolkit](https://github.com/pyiron/structuretoolkit) from 0.0.27 to 0.0.28.
- [Release notes](https://github.com/pyiron/structuretoolkit/releases)
- [Commits](pyiron/structuretoolkit@structuretoolkit-0.0.27...structuretoolkit-0.0.28)

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

Signed-off-by: dependabot[bot] <support@github.com>
@github-actions
[dependabot skip] Update environment
445d23a
@pmrv
Pass axis in QHA job plotting
3405dab
@jan-janssen
Merge pull request #1534 from pyiron/dependabot/pip/structuretoolkit-…
7f09393 
…0.0.28

Bump structuretoolkit from 0.0.27 to 0.0.28
@dependabot
Bump scipy from 1.14.0 to 1.14.1
f4f8b22 
Bumps [scipy](https://github.com/scipy/scipy) from 1.14.0 to 1.14.1.
- [Release notes](https://github.com/scipy/scipy/releases)
- [Commits](scipy/scipy@v1.14.0...v1.14.1)

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

Signed-off-by: dependabot[bot] <support@github.com>
@github-actions
[dependabot skip] Update environment
50aed01
@jan-janssen
Update environment-docs.yml
92c9dd4
@jan-janssen
Update environment.yml
8d9e2d9
@jan-janssen
Update environment.yml
d8f44af
@jan-janssen
Update pyproject.toml
27626f8
@jan-janssen
Merge pull request #1533 from pyiron/dependabot/pip/scipy-1.14.1
03d6153 
Bump scipy from 1.14.0 to 1.14.1
@jan-janssen
Merge pull request #1531 from pyiron/dependabot/pip/pyiron-base-0.10.0
e906a41 
Bump pyiron-base from 0.9.12 to 0.10.0
@dependabot
Bump pylammpsmpi from 0.2.23 to 0.2.24
37726b5 
Bumps [pylammpsmpi](https://github.com/pyiron/pylammpsmpi) from 0.2.23 to 0.2.24.
- [Release notes](https://github.com/pyiron/pylammpsmpi/releases)
- [Commits](pyiron/pylammpsmpi@pylammpsmpi-0.2.23...pylammpsmpi-0.2.24)

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

Signed-off-by: dependabot[bot] <support@github.com>
@github-actions
[dependabot skip] Update environment
6730ccb
@jan-janssen
Merge pull request #1540 from pyiron/dependabot/pip/pylammpsmpi-0.2.24
a76cfb5 
Bump pylammpsmpi from 0.2.23 to 0.2.24
@jan-janssen
VASP: Add collect_output() function again
b2e91c4 
Primarily for users who want to debug failed jobs
@pmrv
Emit warning when trying to set negative number of empty bands in DFT…
cf8927d 
… jobs
@pmrv
Merge pull request #1543 from pyiron/cbar
0a4cb80 
Pass axis in QHA job plotting
jan-janssen and others added 29 commits August 27, 2024 07:02
@jan-janssen
Merge pull request #1546 from pyiron/pre-commit-ci-update-config
ba21078 
[pre-commit.ci] pre-commit autoupdate
@jan-janssen
Remove conda default channel
ddde196
@jan-janssen
update to v3
6b2db53
@dependabot
Bump pylammpsmpi from 0.2.24 to 0.2.25
2ebf9f1 
Bumps [pylammpsmpi](https://github.com/pyiron/pylammpsmpi) from 0.2.24 to 0.2.25.
- [Release notes](https://github.com/pyiron/pylammpsmpi/releases)
- [Commits](pyiron/pylammpsmpi@pylammpsmpi-0.2.24...pylammpsmpi-0.2.25)

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

Signed-off-by: dependabot[bot] <support@github.com>
@github-actions
[dependabot skip] Update environment
b5a0ed5
@jan-janssen
Update benchmarks.yml
e75529c
@jan-janssen
Merge pull request #1548 from pyiron/dependabot/pip/pylammpsmpi-0.2.25
f1abd8d 
Bump pylammpsmpi from 0.2.24 to 0.2.25
@jan-janssen
Merge pull request #1541 from pyiron/vasp_collect_output
6296410 
VASP: Add collect_output() function again
@jan-janssen
Merge pull request #1547 from pyiron/nodev
a9a3da6 
Remove conda default channel
@skatnagallu
clears output for restarted jobs
2110301
@pre-commit-ci
[pre-commit.ci] auto fixes from pre-commit.com hooks
f7309df 
for more information, see https://pre-commit.ci
@skatnagallu
output init calls the clear_output_for_restart
02b2842
@skatnagallu @jan-janssen
Update pyiron_atomistics/sphinx/base.py
0c8da16 
Co-authored-by: Jan Janssen <jan-janssen@users.noreply.github.com>
@skatnagallu @freyso
Update pyiron_atomistics/sphinx/base.py
46186d1 
Co-authored-by: freyso <63301887+freyso@users.noreply.github.com>
@skatnagallu @freyso
Update pyiron_atomistics/sphinx/base.py
4f35bdc 
Co-authored-by: freyso <63301887+freyso@users.noreply.github.com>
@skatnagallu
changed the function name to clear
ffc1aef
@pmrv
Update comment to reflect changed method name
9ee71e7
@pmrv
Merge pull request #1549 from pyiron/clear_output_sphinx
b8cb774 
clears output for restarted jobs
@pmrv
Restore ValueError
3451dd1
@pre-commit-ci
[pre-commit.ci] auto fixes from pre-commit.com hooks
6772bfc 
for more information, see https://pre-commit.ci
@pre-commit-ci
[pre-commit.ci] pre-commit autoupdate
f19f747 
updates:
- [github.com/astral-sh/ruff-pre-commit: v0.6.2 → v0.6.3](astral-sh/ruff-pre-commit@v0.6.2...v0.6.3)
@jan-janssen
Merge pull request #1550 from pyiron/pre-commit-ci-update-config
e9c25ca 
[pre-commit.ci] pre-commit autoupdate
@jan-janssen
Update pyproject.toml
936d9f9
@jan-janssen
Update environment.yml
130116f
@jan-janssen
Update environment-docs.yml
1f7fc27
@jan-janssen
Update environment.yml
0759f69
@jan-janssen
Merge pull request #1554 from pyiron/pyiron_base
0fe01f9 
Update pyiron_base to 0.10.1
@pmrv
Allow zero empty states
dd98e78
@pmrv
Merge pull request #1542 from pyiron/bands
8fa6b31 
Emit error when trying to set negative number of empty bands in DFT
@jan-janssen jan-janssen merged commit 18ff1bf into err Sep 6, 2024
25 of 27 checks passed
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4 participants
@jan-janssen @samwaseda @pmrv @skatnagallu