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cdsgroup / resp

A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4
BSD 3-Clause "New" or "Revised" License
27 stars 8 forks source link

qcdb #2

Closed alenaizan closed 5 years ago

alenaizan commented 6 years ago

Now I have support for GAMESS and Q-CHEM. I have written a limited interface to compute the electrostatic potential. This will probably change in the future. Also, I am using QCDB options and molecule.

alenaizan commented 6 years ago 
qcdb.get_active_options().require('PSI4', 'GRIDDAT', open('grid.dat').read(), accession='wert')
e, jrec = qcdb.properties(name, molecule=molecules[imol], properties=['GRID_ESP'], return_wfn=True)
with open('grid_esp.dat', 'w') as handle:
    handle.write(jrec['outfile_grid_esp.dat'])
data['esp_values'].append(np.loadtxt('grid_esp.dat'))

@loriab This code used to work before but now it's giving me this error: "QcdbException: Option (GRIDDAT) does not exist in domain (PSI4)." Do you know what the problem is? I am using the master QCDB: https://github.com/qcdb/qcdb

Also, I need to update the travis build. Can we build qcdb with conda yet?