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JelfsMaterialsGroup
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stko
A collection of molecular optimisers and property calculators for use with stk.
https://stko-docs.readthedocs.io/en/latest/
MIT License
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OpenBabel type error using pathlib.Path instead of string - easy fix
#187
andrewtarzia
closed
2 days ago
0
Add partial charges method
#186
lukasturcani
closed
4 days ago
0
OpenMM
#185
lukasturcani
closed
1 month ago
0
Lukas/more optimizers
#184
lukasturcani
closed
1 month ago
0
Lukas/more optimizers
#183
lukasturcani
closed
1 month ago
0
In OpenMM/OpenFF optimisers, handle define_stereo flag.
#182
andrewtarzia
opened
2 months ago
0
OpenMM Optimizers
#181
lukasturcani
closed
1 month ago
0
Add kabsch rmsd and dependancy.
#180
andrewtarzia
closed
2 months ago
0
Add SASA collection to xtb and minor fixes.
#179
andrewtarzia
closed
2 months ago
0
API for XTBCrest class is out of date for new versions of Crest (>3)
#178
andrewtarzia
opened
3 months ago
0
Fix lints
#177
lukasturcani
closed
3 months ago
0
Calculate energy with orca Issue
#176
Joe-Anslow
closed
2 months ago
18
Make ruff stricter
#175
lukasturcani
closed
4 months ago
0
Make Collapser use MCHammer
#174
lukasturcani
closed
2 months ago
1
Add SASA flag to XTB options
#173
andrewtarzia
closed
2 months ago
0
Update position matrices after bump in mchammer and spindry.
#172
andrewtarzia
closed
7 months ago
0
Use cclib for all log file reading, instead of our custom extractors.
#171
andrewtarzia
opened
9 months ago
0
Test.
#170
andrewtarzia
closed
10 months ago
0
Reorganisation
#169
andrewtarzia
closed
10 months ago
0
Documentation issues with MacroModel classes
#168
andrewtarzia
closed
10 months ago
0
OpenMM and OpenFF wrapper
#167
andrewtarzia
opened
11 months ago
0
Reorganise stko to match stk setup
#166
andrewtarzia
closed
11 months ago
3
Update Gulp input file writing.
#165
andrewtarzia
closed
11 months ago
0
Add class to restart Schrodinger molecular dynamics job
#164
stevenkbennett
closed
1 year ago
1
Allow for a "library path" in Gulp optimizers so the user can specify where the ".lib" files are
#163
andrewtarzia
opened
1 year ago
0
Gulp optimisation and MD can produce odd H atom positions when starting from high energy structures.
#162
andrewtarzia
opened
2 years ago
0
Fix setup.py
#161
andrewtarzia
closed
2 years ago
0
Minor to docs.
#160
andrewtarzia
closed
2 years ago
0
Attempt automated release publish.
#159
andrewtarzia
closed
2 years ago
0
GulpMD collects N-1 conformers, when N are requested.
#158
andrewtarzia
closed
11 months ago
0
Remove CP2K files
#157
stevenkbennett
closed
2 years ago
0
Revert "Merge"
#156
stevenkbennett
closed
2 years ago
0
Merge
#155
stevenkbennett
closed
2 years ago
0
Use recursive mkdir in optimisers to avoid crash
#154
andrewtarzia
closed
2 months ago
0
Error in documentation -- stko/utilities/utilities.py
#153
austin-mroz
closed
11 months ago
1
Update read-the-docs to use `environment.yml`
#152
lukasturcani
closed
2 years ago
0
Use test environment
#151
lukasturcani
closed
2 years ago
0
Update dependencies
#150
lukasturcani
closed
2 years ago
0
Update minimum version of Python to 3.9
#149
lukasturcani
closed
2 years ago
0
Install `rdkit` from pip
#148
lukasturcani
closed
2 years ago
2
Requirements require updating
#147
lukasturcani
closed
2 years ago
1
``mdlen'' argument not included in xtb-crest command line arguments
#146
andrewtarzia
closed
3 months ago
1
get_metal_bonds used in Gulp optimisers atom equivalence fails sometimes
#145
andrewtarzia
opened
2 years ago
0
Add optional install of xtb to README and tests
#144
andrewtarzia
closed
11 months ago
1
Add spindry-based alignment optimizer and a Mapped RMSD calculator
#143
andrewtarzia
closed
2 years ago
0
Add a simple rmsd calculator between equivalent stk molecules with different position matrices.
#142
andrewtarzia
closed
2 years ago
0
Update tests and code to allow optional dependancies.
#141
andrewtarzia
closed
2 years ago
0
Add planarity measure calculators.
#140
andrewtarzia
closed
2 years ago
0
Some updates to README and setup.py - bump version again.
#139
andrewtarzia
closed
2 years ago
0
Update rst files and bump version.
#138
andrewtarzia
closed
2 years ago
0
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