Ecosyste.ms: Issues

An open API service for providing issue and pull request metadata for open source projects.

GitHub / patonlab/paton_group_workflows issues and pull requests

#14 - Working qstat_acme

Pull Request - State: closed - Opened by shreesowndarya over 2 years ago

#13 - 1. Adding in density plot from density cube

Pull Request - State: closed - Opened by shreesowndarya about 3 years ago

#12 - Redundancy of several summit submit scripts

Issue - State: closed - Opened by bobbypaton over 3 years ago

#11 - Added a turbomole parser module and scripts

Pull Request - State: closed - Opened by rperezsoto over 3 years ago

#10 - Fix the indentation in the CREST part

Pull Request - State: closed - Opened by aikonens over 3 years ago

#9 - CREST protonate and tautomerize

Pull Request - State: closed - Opened by aikonens over 3 years ago

#8 - Update qsub_summit's CREST and constrained conformer search part

Pull Request - State: closed - Opened by aikonens over 3 years ago

#7 - uodates the isovalue as a second argument for HOMO LUMO!

Pull Request - State: closed - Opened by shreesowndarya over 3 years ago

#6 - Pymolstyle - Adding HOMO,LUMO,Spin

Pull Request - State: closed - Opened by shreesowndarya over 3 years ago

#5 - better qsub printing

Pull Request - State: closed - Opened by luchini18 over 3 years ago

#4 - Running enso for multiple molecules from the same folder

Pull Request - State: closed - Opened by shreesowndarya over 3 years ago

#3 - no csu22_summit1 option

Pull Request - State: closed - Opened by luchini18 over 3 years ago

#2 - remove csu22_summit1 remnants

Pull Request - State: closed - Opened by luchini18 almost 4 years ago

#1 - changes to xtb, crest and enso to work from /scratch

Pull Request - State: closed - Opened by shreesowndarya almost 4 years ago