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Solvation energy 3 #1469

Merged
merged 263 commits into from
Jun 26, 2024
Merged

Solvation energy 3 #1469

merged 263 commits into from
Jun 26, 2024

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jan-janssen
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jan-janssen and others added 30 commits May 4, 2024 20:46
Fix structure analysis in elastic matrix
Add Edit button to documentation
update pyiron_base to 0.8.4
Bumps [mendeleev](https://github.com/lmmentel/mendeleev) from 0.15.0 to 0.16.1.
- [Release notes](https://github.com/lmmentel/mendeleev/releases)
- [Changelog](https://github.com/lmmentel/mendeleev/blob/master/CHANGES.rst)
- [Commits](lmmentel/mendeleev@v0.15.0...v0.16.1)

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

Signed-off-by: dependabot[bot] <[email protected]>
If an OUTCAR is present but does not contain NIONS the collect method breaks the
Outcar objects raises an unexpected ValueError.

This changes the error to a more specific one and correctly catches the error during collect.
jan-janssen and others added 27 commits June 21, 2024 09:03
Change index error in electronic structure to warning
Update pyiron_base to 0.9.4
Bumps [phonopy](https://phonopy.github.io/phonopy/) from 2.24.2 to 2.24.3.

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

Signed-off-by: dependabot[bot] <[email protected]>
…n_energy_3

# Conflicts:
#	pyiron_atomistics/vasp/base.py
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@jan-janssen jan-janssen merged commit 3ddad20 into solvation_energy Jun 26, 2024
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@jan-janssen jan-janssen deleted the solvation_energy_3 branch June 26, 2024 11:49
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7 participants