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exa-analytics / exatomic

A unified platform for theoretical and computational chemists
https://exa-analytics.github.io/exatomic
Apache License 2.0
19 stars 12 forks source link

Add unit conversions #258

Closed herbertludowieg closed 2 years ago

herbertludowieg commented 2 years ago

Added unit conversion code from exa.util.conversions and the constants from exa.util.constants.

Fixed a small bug in the adf/output.py

Added a column for the gaussian Fchk parser that we need for some other things.

herbertludowieg commented 2 years ago

Still have to fix up the tests for the traits and other things.

avmarchenko commented 2 years ago

Approved. CI isn't fully working; let me know and I will merge.

herbertludowieg commented 2 years ago

Will do, thank you!