[Feature] Add Molpro as a backend via pymolpro#10

Merged

robashaw merged 11 commits intomainfrom

Jun 27, 2025

Commits on Mar 30, 2023

Tightens accuracy for multi molecule example
JGrantHill
committed

Commits on Apr 26, 2023

Adds MP2 and CC methods to the Molpro wrapper. Hopefully fixes occassional race condition problem.
JGrantHill
committed

Commits on Apr 27, 2023

Adds rks and uks to energy methods and allows Molpro directives and options to be passed as parameters
JGrantHill
committed

Commits on May 8, 2023

Adds a helper function to the Molpro wrapper to retrieve energies
JGrantHill
committed

Commits on May 12, 2023

Documentation/guide to using the Molpro wrapper. Not currently linked from elsewhere in the docs.
JGrantHill
committed

Commits on May 19, 2023

Enables use of Molpro globals
JGrantHill
committed

Commits on Jun 27, 2025

Restored previous poetry lock
robashaw
committed