.gitignore
.pre-commit-config.yaml
CHANGELOG.md
CONTRIBUTING.md
Dockerfile
LICENSE
MANIFEST.in
README.md
codecov.yml
pylintrc
pyproject.toml
.devcontainer/devcontainer.json
.github/dependabot.yml
.github/release.yml
.github/scripts/average_test_durations.py
.github/workflows/docker-publish.yml
.github/workflows/docs.yml
.github/workflows/ghcr-cleanup.yml
.github/workflows/pylint.yml
.github/workflows/python-package.yml
.github/workflows/python-publish.yml
.github/workflows/python-tutorial.yml
configs/create_configs.py
configs/mlip_hypers.json
configs/rss_config.yaml
configs/rss_config_all.yaml
src/autoplex/__init__.py
src/autoplex/_version.py
src/autoplex/settings.py
src/autoplex.egg-info/PKG-INFO
src/autoplex.egg-info/SOURCES.txt
src/autoplex.egg-info/dependency_links.txt
src/autoplex.egg-info/requires.txt
src/autoplex.egg-info/top_level.txt
src/autoplex/auto/__init__.py
src/autoplex/auto/phonons/__init__.py
src/autoplex/auto/phonons/flows.py
src/autoplex/auto/phonons/jobs.py
src/autoplex/auto/rss/__init__.py
src/autoplex/auto/rss/flows.py
src/autoplex/auto/rss/jobs.py
src/autoplex/benchmark/__init__.py
src/autoplex/benchmark/phonons/__init__.py
src/autoplex/benchmark/phonons/flows.py
src/autoplex/benchmark/phonons/jobs.py
src/autoplex/benchmark/phonons/utils.py
src/autoplex/benchmark/rss/__init__.py
src/autoplex/data/__init__.py
src/autoplex/data/common/__init__.py
src/autoplex/data/common/flows.py
src/autoplex/data/common/jobs.py
src/autoplex/data/common/utils.py
src/autoplex/data/phonons/__init__.py
src/autoplex/data/phonons/flows.py
src/autoplex/data/phonons/jobs.py
src/autoplex/data/phonons/utils.py
src/autoplex/data/rss/__init__.py
src/autoplex/data/rss/flows.py
src/autoplex/data/rss/jobs.py
src/autoplex/data/rss/utils.py
src/autoplex/fitting/__init__.py
src/autoplex/fitting/common/__init__.py
src/autoplex/fitting/common/flows.py
src/autoplex/fitting/common/jobs.py
src/autoplex/fitting/common/regularization.py
src/autoplex/fitting/common/utils.py
src/autoplex/fitting/phonons/__init__.py
src/autoplex/fitting/rss/__init__.py
src/autoplex/misc/__init__.py
src/autoplex/misc/castep/__init__.py
src/autoplex/misc/castep/castep_keywords.json
src/autoplex/misc/castep/flows.py
src/autoplex/misc/castep/jobs.py
src/autoplex/misc/castep/run.py
src/autoplex/misc/castep/schema.py
src/autoplex/misc/castep/utils.py
src/autoplex/misc/utils/__init__.py
src/autoplex/misc/utils/mock_castep.py