Changelog

0.0.1

Develpmet version of Pynta supporting SLURM queue system

1.0.0

Initial Pynta release
- Added NWChem and Quantum Espresso calculators.
- Added support for monodentate adsorption.
- Added support for diatomic reactions (two framgents of a molecule or two molecules/atoms react with each other). e.g
  - CH --> C + H
  - H₂O --> H + OH
  - HCOOCH₃ --> HCO + CH₃O
- Supported facets:
  - FCC111
  - FCC100
  - FCC211
  - BCC111
  - BCC100
  - HCP0001
  - diamond111
  - diamond100
- Added support for all metalic surfaces, provided that there is a pseudopotential implemented for a desired metal in either NWChem of Quantum Espresso and this metal is supported by ASE.
- Added support for Balsam DB. This allows a user to define only one job managing all Pynta subtasks, which can be later on submitted to any queue system on HPC machinses and will be seen as a one job.

1.0.1

Minor bug fixes

1.1.0

added an automated logic to specify which adsorbate atom connects to the surface, rather that specifying it by hand
fixed atoms numbering during 02 step input generation that led to specifying wrong atomic indicies for a penalty function calculation for some molecules
added a new method Restart().remove_empty_pickle_files() that removes all empty *.pckl files from unfinished calculations
added a new method Restart().remove_error_files() that removes all temp files from unfinished calculations
added a new method
rewritten part where various balsam calculators are imported
added Dockerfile
new graphics
updated docs
setup.cfg added and setup.py refactored - getting ready for PyPI released
fixed requirements.txt
other bug fixes and improvements

1.1.1

minor bug fixes
added utils methods to convert traj files into xyz files
fixed formating output of Show().not_finieshed()
fixed requirements
fixed typos causing minima_vib step to fail