ZimmermanGroup/pyGSM issues and pull requests

#61 - Constrained DFT

Pull Request - State: open - Opened by joshkamm 2 months ago

#60 - added basic mecp test

Pull Request - State: closed - Opened by joshkamm 2 months ago

#59 - MECP basic test

Issue - State: closed - Opened by joshkamm 2 months ago

#58 - Constrained DFT

Issue - State: open - Opened by joshkamm 2 months ago

#57 - Stop growing string iterations when eignevector following starts

Issue - State: open - Opened by shoubhikraj 3 months ago - 1 comment

#56 - Which paper did you refer to?

Issue - State: open - Opened by XABxab123 5 months ago - 1 comment

#55 - Errors when running pyGSM with Orca 5

Issue - State: open - Opened by tanoury1 6 months ago

#54 - pyGSM question about eigenvector following

Issue - State: open - Opened by shoubhikraj 8 months ago

#53 - update examples to reflect project restructuring

Issue - State: open - Opened by joshkamm 10 months ago

#52 - SE xtb job with submission to cluster via SGE scheduler

Issue - State: open - Opened by tanoury1 10 months ago - 1 comment

#51 - migrating a couple functions from main python cli file to utilities

Pull Request - State: closed - Opened by joshkamm almost 1 year ago - 1 comment

#50 - migrate a few functions from main python cli file to utilities

Issue - State: closed - Opened by joshkamm almost 1 year ago - 2 comments

#49 - Cookiecutter experiment

Pull Request - State: closed - Opened by joshkamm about 1 year ago - 2 comments

#48 - addtr

Issue - State: open - Opened by maartensandbox about 1 year ago - 2 comments

#47 - Cryptic error message when fragments in xyz file have intermixed indices

Issue - State: open - Opened by joshkamm over 1 year ago - 2 comments

#46 - Update README.md to reflect update in conda behavior

Pull Request - State: closed - Opened by joshkamm over 1 year ago

#45 - installation issue - seems that conda interface changed

Issue - State: closed - Opened by joshkamm over 1 year ago - 3 comments

#44 - What's the difference between covalent_radius and bond_radius?

Issue - State: open - Opened by LiuCMU over 1 year ago

#43 - pyGSM requires xib, although it is installed and is not requested

Issue - State: open - Opened by mit-eremin over 1 year ago - 1 comment

#42 - Seam path.. using PyGSM

Issue - State: open - Opened by cguemade31 over 2 years ago

#41 - a few lines I forgot to delete

Pull Request - State: closed - Opened by achang67 over 2 years ago

#40 - Orbital interpolation code, as well as other general nanoreactor-pyGS…

Pull Request - State: closed - Opened by achang67 over 2 years ago

#39 - Choose step size with DE-GSM

Issue - State: open - Opened by RaphaelRobidas over 2 years ago

#38 - Bug fix on an indent error.

Pull Request - State: open - Opened by YuOZW over 2 years ago

#37 - Instability with large max_opt_steps

Issue - State: open - Opened by RaphaelRobidas over 2 years ago - 1 comment

#36 - GSM Command Import Errors

Issue - State: open - Opened by dustinrb over 2 years ago - 1 comment

#35 - Added solvation for xTB

Pull Request - State: closed - Opened by RaphaelRobidas almost 3 years ago - 1 comment

#34 - Quick fix

Pull Request - State: open - Opened by ms860309 about 3 years ago

#33 - Frozen_atom is buggy in current version

Issue - State: open - Opened by ms860309 about 3 years ago

#32 - Fix lot of issues and bugs

Pull Request - State: closed - Opened by ms860309 about 3 years ago - 1 comment

#31 - tests and CI

Issue - State: open - Opened by stenczelt about 3 years ago - 2 comments

#30 - coordinate systems and relation to geomeTRIC

Issue - State: open - Opened by stenczelt about 3 years ago - 6 comments

#29 - Work In Progress: Dev ase calculator

Pull Request - State: closed - Opened by stenczelt about 3 years ago - 1 comment

#28 - Support different Hamiltonian for xTB level of theory

Issue - State: open - Opened by awvwgk about 3 years ago - 2 comments

#27 - Package for conda and/or pip

Issue - State: open - Opened by awvwgk about 3 years ago - 2 comments

#26 - Added option to output structures as standard multi-xyz files

Pull Request - State: closed - Opened by RaphaelRobidas about 3 years ago - 1 comment

#25 - The specified charge is now passed on to the xTB Calculator

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

#24 - ERROR

Issue - State: closed - Opened by small-bamboo about 3 years ago - 3 comments

#23 - WIP: ASE calculator interface

Pull Request - State: closed - Opened by stenczelt about 3 years ago - 1 comment