Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Jump to bottom

Add equation of state #146

Merged
merged 56 commits into from
May 21, 2024
Merged

Add equation of state #146

merged 56 commits into from
May 21, 2024

Conversation

ElliottKasoar
Copy link
Member

@ElliottKasoar ElliottKasoar commented May 14, 2024 •
edited
Loading

Resolves #73

Based on: https://gitlab.com/drFaustroll/lavello/-/blob/main/eos.py

To do:

  • Check with different potentials
    • More testing needed. Tests individually work (pytest -v tests/test_eos.py::test_extra_potentials --run-extra-mlips but fail when all tests run
  • Tests for CLI/Python
  • Update README
  • Optionally optimize structure for each lattice constant
    • Ensure constant volume

@ElliottKasoar ElliottKasoar added enhancement New/improved feature or request janus labels May 14, 2024
@ElliottKasoar ElliottKasoar self-assigned this May 14, 2024
alinelena
alinelena reviewed May 21, 2024
View reviewed changes
janus_core/cli/eos.py Outdated Show resolved Hide resolved
alinelena
alinelena reviewed May 21, 2024
View reviewed changes
tests/test_eos_cli.py Outdated Show resolved Hide resolved
alinelena
alinelena reviewed May 21, 2024
View reviewed changes
janus_core/cli/eos.py Outdated Show resolved Hide resolved
@alinelena alinelena merged commit f12a5c7 into stfc:main May 21, 2024
8 checks passed
@ElliottKasoar ElliottKasoar deleted the add-eos branch May 28, 2024 09:13
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Reviewers

@oerc0122 oerc0122 oerc0122 approved these changes

@alinelena alinelena alinelena approved these changes

Assignees

@ElliottKasoar ElliottKasoar

Labels
enhancement New/improved feature or request
Projects
None yet
Milestone
No milestone
Development

Successfully merging this pull request may close these issues.

add equation of state example using all three potentials.
3 participants
@ElliottKasoar @alinelena @oerc0122