ZimmermanGroup / pyGSM

Thermal and photochemical reaction path optimization and discovery
MIT License
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added basic mecp test #60

Closed joshkamm closed 3 months ago

joshkamm commented 3 months ago

Description

Add a basic test that calls the mecp code (unconstrained optimization on a penalty pes)

Todos

Notable points that this PR has either accomplished or will accomplish.

Status

closes #59