Ecosyste.ms: Issues

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GitHub / ekwan/cctk issues and pull requests

#14 - `cctk.quasiclassical` rotation is broken

Issue - State: open - Opened by corinwagen 2 months ago
Labels: bug

#13 - Fixes invalid escape sequences

Pull Request - State: closed - Opened by jevandezande 3 months ago

#12 - Adds len(Molecule)

Pull Request - State: closed - Opened by jevandezande 5 months ago

#11 - `pkg_resources` is deprecated

Issue - State: open - Opened by jevandezande 5 months ago

#10 - Molecule Constructor Needs Arg Checks

Issue - State: open - Opened by ekwan about 1 year ago

#9 - OneIndexedArray Slicing Bug

Issue - State: open - Opened by ekwan about 1 year ago

#8 - minor bug in parsing orca elapsed time

Pull Request - State: closed - Opened by joegair over 1 year ago - 2 comments

#7 - integrate Espaloma charge model from Chodera group

Issue - State: open - Opened by corinwagen almost 2 years ago
Labels: enhancement

#6 - generic ReadFile method

Issue - State: open - Opened by corinwagen almost 2 years ago
Labels: enhancement, good first issue

#5 - parsing orca files - major revamp

Pull Request - State: closed - Opened by joegair almost 2 years ago - 8 comments

#4 - update scripts begin parsing multi-job orca files

Pull Request - State: closed - Opened by joegair almost 2 years ago

#3 - update orca_file.py for compatibility with orca 5

Pull Request - State: closed - Opened by joegair almost 2 years ago

#2 - Defines checks attribute for Molecule class

Pull Request - State: closed - Opened by MDAddario about 4 years ago - 1 comment

#1 - Cannot parse bonds of .out file

Issue - State: closed - Opened by MDAddario over 4 years ago - 9 comments