Skip to content

Thermochemistry

username-removed-270697 requested to merge andrew_peterson/ase:thermochemistry into master

Clean up thermochem nomenclature; add tests.

Changed electronicenergy to potentialenergy. Changed a Gibbs energy to a Helmholtz energy (make the user assume the equivalence). Added a test for all three methods, which also tests the phonons module.

Merge request reports