Addition

Calculator for Conical intersection optimization (type: conical), implementing the updated branching plane algorithm. See examples/opt/17_orca_conical_intersection.
Simple ursina-based script that can read and visualize pysisyphus HDF5 Hessians to animate imaginary modes (scripts/modes3d.py)
Dipole moment calculation in OpenMM calculator
New internal coordinates: BondedFragment and DummyTorsion; suitable for optimization of water interaction energies, as needed for parametrizing CGENFF.
Alternative implementations of bends and torsions, using atan2 instead of acos, that are numerically more stable. 2nd derivatives of Torsions are now calculated using the code-generated derivatives, starting from the atan2 expression.
Support for exit sign to cleanly shutdown calculations
perf driver to benchmark calculation-speedups with varying pal
Implemented Bofills TS-Hessian update hessian_update: ts_bofill
Support for ALPB solvent in XTB calculator
Frozen atoms can now be excluded from the internal coordinate setup algorithm (please see the documentation)

Bugfixes

pr_nto argument to OverlapCalculator was ignored
Don't try to call thermoanalysis, when it is not installed
IRC classes now respect out_dir argument
Requesting 2nd derivative of Rotations w.r.t. Cartesian coordinates led to a crash

Version string is now dumped to RUN.yaml
Improved Growing-Newton-Trajectory class
Improved printing of internal coordinates in pysistrj --internals
Relaxed scans are more robust
Speeded up some internal coordinates by avoiding calls to numpy methods
MO-coefficients can now be set in .gbw files
Initial dimer calculation can now be read from a HDF5 Hessian imaginary mode
Energy change is now reported in the first column of an optimization
Switched from plain down-scaling to shifted-Newton-step when proposed RFO-step is too big
Interpolation in internal coordinates is now more robust