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SCM-NV / PLAMS

Python Library for Automating Molecular Simulations
https://www.scm.com/doc/plams
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Manual sync of trunk #136

Closed dormrod closed 2 months ago

dormrod commented 2 months ago

Manual sync of trunk

David Ormrod Morley: Remove legacy ADFJob from PLAMS SCMSUITE-8680 SO-- David Ormrod Morley: Remove legacy CSHessianADFJob from PLAMS SCMSUITE-8680 SO-- David Ormrod Morley: Remove legacy ReaxFFJob from PLAMS SCMSUITE-8680 SO-- David Ormrod Morley: Remove legacy MOPACJob from PLAMS SCMSUITE-8680 SO-- David Ormrod Morley: Update PLAMS changelog for deprecated jobs SCMSUITE-8680 SO-- David Ormrod Morley: Remove legacy BANDJob, DFTBJob, UFFJob from PLAMS SCMSUITE-8680 SO-- David Ormrod Morley: Merge pull request 'Add deprecation warning to plams launch script SCMSUITE-8687 SO--' (!31) from DavidOrmrodMorley/SCMSUITE-8687.deprecate_plams_script into trunk SO-- David Ormrod Morley: Add plams slurm submission tip back into docs SCMSUITE-8687 SO-- Rosa Bulo: Rosa Bulo (REB) SCMSUITE-- SO107: Removed unused function from RKFTrajectoryFile Rosa Bulo: Rosa Bulo (REB) SCMSUITE-- SO107: Updated ReactionEquation and balance_reaction David Ormrod Morley: Minor PLAMS documentation fixes SCMSUITE-8687 SO-- David Ormrod Morley: Deprecate PLAMS launch script SCMSUITE-8687 SO-- Wei-Lin Chen: SO-- Bug fix in the get_structure_energy function in crs.py in plams.