pynta
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zadorlab
Pynta - an automated workflow for reaction path exploration on metallic surfaces
This adds a lot of technology developed for coverage dependence, primarily a set of tools for doing 3D to 2D for adsorbates and transition states.
**Previous comment from Ray (October 2023):** I have updated the way we map tasks on each node for ALCF machines. Each task runs on a different FWorker, and each FWorker...
Using the same fireworks workflow name can cause issues with fireworks. Should check uniqueness in __init__.
SQLite database for adsorbates, transition state and rate coefficients can be created via post processing notebook. Adsorbates and slab geometries, energies, frequencies, DFT parameters will be added to adsorbate.db. Transition...
Running initial guess generation outside the Fireworks workflow before launching has been a longstanding minor annoyance for small sets of reactions with mostly monodentate adsorbates, but becomes increasingly painful for...
This PR includes two major updates. Updated restart option will restart optimization or vibration calculations if previous runs are unexpectedly terminated. Also this PR will allow users to run Pynta...
This PR adds a set of algorithms designed to enable robust TS validation. This analysis combines analyzing the geometry of the TS, the TS imaginary frequency and the geometries of...
Pynta calls Vasp as a singlepoint calculator and it overrides the electronic convergence information after each SCF loop. This could pose problems if electronic convergence fails. We will just need...