Addition Installation of pysisyphus & dependencies like QC codes using Nix thanks to @sheepforce DLC coordinate weighting On-the-fly primitive coordinate rebuilding if the current set becomes invalid/ill-defined Arbitrary precision calculation of internal derivatives using mpmath Revamped RFOptimizer Added second type for linear bends (LinearDisplacement) and OutOfPlane coordinate (both are not used yet) RMSDs and barrier heights are now reported after "endopt" runs if possible Bugfixes Generated derivatives for dihedrals fail at 0° and 180° ... disabled them for now pinv is now used with proper rcond value ... Miscellaneous Removed redund_v2. LinearBends are now used by default if necessary Primitive internal setup & update was moved ...
Bugfixes Added missing files for worked example of trispericyclic reaction in examples/complex/08_t...
Addition Geometry loading from pubchem via pubchem:[name], e.g., pubchem:thymine or pubchem:methane...
Bug Fixes adding cython code for getting neighbour pairs (65a0a44) adding origin to scalar field (8...
Deprecations, Breaking Changes Updated handling of coordinate rebuilding. Previously, only the inva...
Addition Linesearch in min and max subspaces for RSPRFO (disabled be default). Use min_line_search:...
Deprecations and Breaking Changes Entries for Gaussian-related utilities (formchk, unfchk, rwfdump)...
Addition Support for constraints with coord_type: redund, see the documentation Several new (intern...
First release containing the new redundant coordinate implementation that supports linear bends
Addition Calculator for Conical intersection optimization (type: conical), implementing the updated...
Addition scripts/frag.py for easy fragmentation to generate indices for ONIOM calculations Experime...
Addition DFTB+ calculator that supports ES tracking Davidson algorithm to converge normal modes aft...
Deprecated "opt_ends" option in "irc" section. This is now handled in the "endopt" section. Additi...
Addition Internal coordinates of model layer can now be rebuilt on-the-fly in LayerOpt optimization...
Addition Added ability to retry/rerun crashed calculations (retry_calc: 1). For now only supported ...
Release Notes This release marks a substantial refactoring in the wake of BIDS Derivatives RC1, fMRI...
Bugfixes Added missing files for worked example of trispericyclic reaction in examples/complex/08_t...
Addition Geometry loading from pubchem via pubchem:[name], e.g., pubchem:thymine or pubchem:methane...
Bug Fixes adding cython code for getting neighbour pairs (65a0a44) adding origin to scalar field (8...
Deprecations, Breaking Changes Updated handling of coordinate rebuilding. Previously, only the inva...
Addition Linesearch in min and max subspaces for RSPRFO (disabled be default). Use min_line_search:...
Deprecations and Breaking Changes Entries for Gaussian-related utilities (formchk, unfchk, rwfdump)...
Addition Support for constraints with coord_type: redund, see the documentation Several new (intern...
First release containing the new redundant coordinate implementation that supports linear bends
Addition Calculator for Conical intersection optimization (type: conical), implementing the updated...
Addition scripts/frag.py for easy fragmentation to generate indices for ONIOM calculations Experime...
Addition DFTB+ calculator that supports ES tracking Davidson algorithm to converge normal modes aft...
Deprecated "opt_ends" option in "irc" section. This is now handled in the "endopt" section. Additi...
Addition Internal coordinates of model layer can now be rebuilt on-the-fly in LayerOpt optimization...
Addition Added ability to retry/rerun crashed calculations (retry_calc: 1). For now only supported ...
Release Notes This release marks a substantial refactoring in the wake of BIDS Derivatives RC1, fMRI...
Bugfixes Added missing files for worked example of trispericyclic reaction in examples/complex/08_t...
Addition Geometry loading from pubchem via pubchem:[name], e.g., pubchem:thymine or pubchem:methane...
Bug Fixes adding cython code for getting neighbour pairs (65a0a44) adding origin to scalar field (8...