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Issues list

Calculate energy with orca Issue
#176 opened Apr 26, 2024 by Joe-Anslow
1
Make Collapser use MCHammer
#174 opened Apr 23, 2024 by lukasturcani
Add SASA flag to XTB options
#173 opened Apr 18, 2024 by andrewtarzia
Use cclib for all log file reading, instead of our custom extractors.
#171 opened Dec 19, 2023 by andrewtarzia
OpenMM and OpenFF wrapper
#167 opened Oct 27, 2023 by andrewtarzia
Allow for a "library path" in Gulp optimizers so the user can specify where the ".lib" files are
#163 opened Oct 24, 2022 by andrewtarzia
Gulp optimisation and MD can produce odd H atom positions when starting from high energy structures.
#162 opened Jul 27, 2022 by andrewtarzia
Use recursive mkdir in optimisers to avoid crash
#154 opened May 24, 2022 by andrewtarzia
``mdlen'' argument not included in xtb-crest command line arguments
#146 opened Apr 11, 2022 by andrewtarzia
get_metal_bonds used in Gulp optimisers atom equivalence fails sometimes
#145 opened Apr 3, 2022 by andrewtarzia
Provide method to yield the conformers and rotamers from a CREST calculation
#132 opened Nov 17, 2021 by andrewtarzia
Add periodic option to xtb enhancement New feature or request
#130 opened Nov 17, 2021 by andrewtarzia
Improvement of XTBFF and CREST enhancement New feature or request
#129 opened Nov 17, 2021 by andrewtarzia
5 tasks
Update z matrix algorithm
#127 opened Nov 13, 2021 by andrewtarzia
Add additional arguments to ETKDG optimizer enhancement New feature or request
#126 opened Nov 3, 2021 by stevenkbennett
@stevenkbennett
4
Implement thermal annealing in Gulp.
#124 opened Oct 22, 2021 by andrewtarzia
STKO fails for xTB conda version, not compiled version
#123 opened Oct 21, 2021 by victorhph8
1
Add example for using p_optimize
#122 opened Sep 20, 2021 by andrewtarzia
Make gulp exceptions more indicative of the issue and improve documentation.
#118 opened Aug 22, 2021 by andrewtarzia
4 tasks
@andrewtarzia
Add NMR prediction
#103 opened Jul 2, 2021 by stevenkbennett
@stevenkbennett
Add a method to RMSDcalculator that uses rmsd
#101 opened Jul 1, 2021 by andrewtarzia
Rewrite atom typer for UFF in Gulp.
#59 opened Jan 28, 2021 by andrewtarzia
5
calculators tests
#51 opened Dec 2, 2020 by andrewtarzia
Allow atom ordering to change and Z-matrix sorting
#35 opened Aug 2, 2020 by andrewtarzia
@andrewtarzia
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