Commits

Commits on Jul 19, 2024

Merge pull request #207 from hjnpark/irc_update
leeping
committedJul 19, 2024

Commits on Jun 19, 2024

verbose option is added for irc
hjnpark
committedJun 19, 2024
irc update
hjnpark
committedJun 19, 2024

Commits on Jun 6, 2024

Merge pull request #204 from leeping/license-update
leeping
committedJun 6, 2024

Commits on Jun 5, 2024

Update LICENSE
leeping
committedJun 5, 2024
Revert LICENSE
leeping
committedJun 5, 2024

Commits on May 15, 2024

Update LICENSE
leeping
committedMay 15, 2024

Commits on Apr 23, 2024

Merge pull request #200 from hjnpark/neb
leeping
committedApr 23, 2024

Commits on Apr 19, 2024

When spacing out images fail, NEB will be carried using the last iterated chain instead of raising an error.
hjnpark
committedApr 19, 2024

Commits on Apr 11, 2024

Bug fix
leeping
committedApr 11, 2024
Ensure rigid optimization works when one of the fragments is monatomic or diatomic
leeping
committedApr 11, 2024

Commits on Mar 17, 2024

Merge pull request #197 from hjnpark/master
leeping
committedMar 17, 2024
minor change
hjnpark
committedMar 17, 2024
evaluateStep will call different functions for IRC and optimization.
hjnpark
committedMar 17, 2024
Contribution information
hjnpark
committedMar 17, 2024

Commits on Mar 16, 2024

Modifications to address PR comments
hjnpark
committedMar 16, 2024

Commits on Mar 15, 2024

pull from lpw/master
hjnpark
committedMar 15, 2024

Commits on Mar 14, 2024

Merge pull request #196 from leeping/molecule_delatom
leeping
committedMar 14, 2024
Add atom deletion test
leeping
committedMar 14, 2024
Merge pull request #194 from hjnpark/neb
leeping
committedMar 14, 2024

Commits on Mar 13, 2024

neb test fixed
hjnpark
committedMar 13, 2024
Merge branch 'master' of github.com:leeping/geomeTRIC into molecule_delatom
leeping
committedMar 13, 2024

Commits on Mar 8, 2024

coordinate file name for TereChem engine was modified
hjnpark
committedMar 8, 2024
The images can be aligned before the NEB calculation. Terachem qmmm error for NEB is fixed.
hjnpark
committedMar 8, 2024

Commits on Jan 24, 2024

Skip two TeraChem tests
leeping
committedJan 24, 2024

Commits on Jan 11, 2024

Add atom deletion support to molecule.py, improve handling of CONECT records
leeping
committedJan 11, 2024

Commits on Nov 5, 2023

Merge pull request #177 from leeping/tmin
leeping
committedNov 5, 2023
Add documentation for help & troubleshooting
leeping
committedNov 5, 2023
Change .in -> .tcin in some command.sh files
leeping
committedNov 5, 2023

Commits on Nov 4, 2023

Merge branch 'tmin' of github.com:leeping/geomeTRIC into tmin
leeping
committedNov 4, 2023
Remove the word "warning"
leeping
committedNov 4, 2023

Commits on Nov 1, 2023

New openmm import
leeping
committedNov 1, 2023

Commits on Oct 31, 2023

mintrust can be lower than convergence_drms ; conmethod 1 bugfix
leeping
committedOct 31, 2023

Commits on Oct 30, 2023

Reduce tmin; add finite_difference_grad.py ; fix psi4 engine.py
leeping
committedOct 30, 2023

Commits on Oct 26, 2023

Fixes for Python 3.12 (#174 )
bennybp
committedOct 26, 2023