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Implementing workchains #16

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ezpzbz opened this issue Mar 18, 2020 · 0 comments
Open
2 tasks

Implementing workchains #16

ezpzbz opened this issue Mar 18, 2020 · 0 comments
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enhancement New feature or request
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@ezpzbz
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ezpzbz commented Mar 18, 2020

Currently, only simple calculations are added to the plugin. As ORCA calculations are complex and in real-world usage one would combine several steps of optimization, frequency calculation and so on, I should implement few workchains to cover basic protocols of calculations.
[UPDATE]
I am working on having following workchains for the next release:

  • OrcaRelaxationWorkChain: It should take structure and optimizes the geometry with basic error-handling. On demand, it should be able to run consequent frequency calculation to verify if the relaxed structure is local minima or transition state.
  • OrcaEmissionSpectraWorkChain: It shoudl take structure, relaxe it, and perform ASA calculation to give us the emission spectra.
@ezpzbz ezpzbz self-assigned this Mar 18, 2020
@ezpzbz ezpzbz added the enhancement New feature or request label Mar 18, 2020
@ezpzbz ezpzbz added this to the v1.0.0 milestone Mar 18, 2020
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