globus-labs / faster-molecular-hessians

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• internal-coord
• add-colmena
• add_ci
• add_jacobian
• add_mbtr
• add_mopac
• approx
• aurora
• baseline-sampling
• big-test
• clear-nbs
• deploy-hpc
• exachem
• main
• mvn-hessian
• notebook_refactor
• papermill
• per-element
• scale-vibrations
• separate-geom
• simple-uniform
• soap_gpy
• theta
• uhf
• vibrations

Build # 7086409404

Build Type

push

github

Committed by web-flow

Commit Message

Compare sampling methods for the same molecule (#22)

* Add script for running all methods for a single XYZ

* Script for running all sampling strategies

* Add comparison function

* Compute heat capacities too

* First notebook for comparing sampling methods

* Scale perturbations by number of atoms involved

* Measure the enthalpy too

* Add enthalpy to the comaprison

Run Details

35 of 35 new or added lines in 1 file covered. (100.0%)

295 of 298 relevant lines covered (98.99%)

0.99 hits per line