globus-labs / faster-molecular-hessians / 6892318871

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github

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

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

295 of 298 relevant lines covered (98.99%)

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