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QMCPACK / pseudopotentiallibrary

Repository for PseudopotentialLibrary.org website and database
https://pseudopotentiallibrary.org
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Nwchem format #41

Closed camelto2 closed 5 years ago

camelto2 commented 5 years ago

Sorry for the large commit, but this reorganizes and unifies some of the files naming conventions and adds some new ones. Now, a basis set has the correct suffix. If it is molpro format, it is XXXX.molpro, etc, same for ECP format.

I add for all of the ECPs a new file format, namely nwchem basis sets and ECPs. This is for use with PySCF, which uses the NWChem format. Now a GAMESS/QuantumPackage user can grab the .gamess files and a PySCF user can grab the .nwchem files since pyscf parses this format.

prckent commented 5 years ago

Thanks. Very helpful to have the extra format.