psi4 / psi4numpy

Combining Psi4 and Numpy for education and development.

BSD 3-Clause "New" or "Revised" License

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Fix bug in Velocity Verlet #103

Closed jjgoings closed 3 years ago

jjgoings commented 3 years ago

Description

@pwborthwick recently pointed out that the Velocity Verlet code had "0*5" instead of "0.5", which led to incorrect behavior. The print statement also was not consistent with Python3.

What are your new additions? Please provide a brief list.

Changes
- [ ] Fix typo in Velocity Verlet code
- [ ] Change print statements to be python3 consistent

Status

[ ] Click when ready for review-and-merge

codecov-io commented 3 years ago

Codecov Report

Merging #103 into master will decrease coverage by 0.02%. The diff coverage is n/a.

andysim commented 3 years ago

Changes look good but, for the record, that's not the version I wrote; my version's in Tutorial 12a