Parsers for common DFT software#227
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Addresses Issue #21 |
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How far along is this PR from finishing? |
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Hey Deepansh, last we spoke about this Phil said that MRsimulator may not be the best place to have these parsers so I have not been working on them. If this is something that we are interested in adding now I can revive them. |
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Adding output file parsers for common DFT codes to extract calculated NMR parameters and create spin systems.