Summer's work w/ GT - Githubissues

psi-rking / optking

optking: A molecular geometry optimization program

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

20 stars 14 forks source link

Summer's work w/ GT #20

Closed AlexHeide closed 6 years ago

AlexHeide commented 6 years ago

[x] pytest suite
[x] automatic Travis testing and CodeCov
[x] molSSI JSON qc schema implentation for input, output, and psi4 calls
[x] printing replaced with pylogging
[x] fixed bug with adding coordinates for bicyclic rings
[x] fixed bug for projecting out redundancies
[x] all files pep8 compliant (checked with python IDE)