ASE integration #180
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ASE integration #180
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The goal is add ASE to AutoMech, so that we can make use of other quantum chemistry codes and machine learning potentials. While most available ASE calculators have limitations in terms of input parameters and outputs etc, it is straightforward to define a custom calculator.
The PR is not ready, but at a good place to start the discussion about how to move forward.
@snelliott and I worked on this during ALCF INCITE Hackathon and bring it to a point where one can run single point energy calculations with the ASE PSI4 calculator.
@avcopan and @sjklipp any suggestions?