maurergroup / dfttoolkit / 19272854310
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Files 22
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Vibrations thermal dispalcement (#103)

* Started parsing convergence criteria from output

* Only change keyword if exact match

* Removed redundant noqa comments

* Automatically added rho convergence param

* Fixed paths to test files

* Formatting, lint, and test fixes

* Fail instead of error check if aims.out is empty

* Fixed base test paths locally

* Replaced hard-coded paths with cwd fixture

* Added relax_geometry convergence parameter

* Changed to compare against latest branch on main

* Fixed periodic table

Replaced broken functionality with old one. Retained new functionality. Updated a few calls of PeriodicTable in geometry that where broken anyway.

* linting

* added testcase for get_slab

* Bump networkx from 3.4.2 to 3.5

Bumps [networkx](https://github.com/networkx/networkx) from 3.4.2 to 3.5.
- [Release notes](https://github.com/networkx/networkx/releases)
- [Commits](https://github.com/networkx/networkx/compare/networkx-3.4.2...networkx-3.5)

---
updated-dependencies:
- dependency-name: networkx
  dependency-version: '3.5'
  dependency-type: direct:production
  update-type: version-update:semver-minor
...

Signed-off-by: dependabot[bot] <support@github.com>

* fixed minor bug in geometry

* fixed minor bug in geometry

* Fixed bug in VASPGeometry.get_text

* Added function: AIMSVibrations.get_thermally_displaced_geometry

* fixed minor bug in vibrations

* Bump scipy from 1.15.3 to 1.16.1

Bumps [scipy](https://github.com/scipy/scipy) from 1.15.3 to 1.16.1.
- [Release notes](https://github.com/scipy/scipy/releases)
- [Commits](https://github.com/scipy/scipy/compare/v1.15.3...v1.16.1)

---
updated-dependencies:
- dependency-name: scipy
  dependency-version: 1.16.1
  dependency-type: direct:production
  update-type: version-update:semver-minor
...

Signed-off-by: dependabot[bot] <support@github.com>

* Bump numpy from 2.2.6 to 2.3.2

Bumps [numpy](https://github.com/numpy/numpy) from 2.2.6 to 2.3.2.
- [Release notes](https://gith... (continued)

1367 of 4212 relevant lines covered (32.45%)

0.32 hits per line

Uncovered Existing Lines

Lines Coverage ∆ File
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 8.15% geometry.py
Jobs
ID Job ID Ran Files Coverage
1 19272854310.1 22
32.45
 GitHub Action Run
Source Files on build 19272854310