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#include "random.hpp"

#include <cassert>
#include <cmath>
#include <cstdlib>
#include <ctime>

namespace cpl {

  enum {

berquist

[espeon@osmium]$ cat ~/Desktop/indole.inchi                           /home/espeon/opt/apps/ChemAxon/MarvinBeans/bin
InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H
[espeon@osmium]$ obabel -iinchi ~/Desktop/indole.inchi -omol -O ~/Desktop/indole.mol --gen3d
1 molecule converted
[espeon@osmium]$ cat ~/Desktop/indole.mol                             /home/espeon/opt/apps/ChemAxon/MarvinBeans/bin

 OpenBabel02171420403D

 16 17  0  0  0  0  0  0  0  0999 V2000
    2.1639   -0.6827   -0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0

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#p hf/gen

gold external basis test (ADZP)

0 2
Au 0.000000 0.000000 0.000000

Au     0 
S   8   1.00
 14703222.86676416           0.0000848        

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$comment
  Test of wB97X functional (long-range corrected hybrid functional)
Geometry optimization of N2, followed by freqency calculations 
(using finite difference methods).
Ref: J.-D. Chai and M. Head-Gordon, J. Chem. Phys. 128, 084106 (2008).                 
$end

$molecule
0 1
N1

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from cclib.parser import ccopen
from cclib.writer import ccwrite

job = ccopen('phenol.out')
data = job.parse()

# file is None by default, but can take either a filename as a string or a file handle object,
phenol_cjson_string = ccwrite(data, 'cjson', file=None)
ccwrite(data, 'cjson', file='phenol.cjson')
with open('phenol.cjson', 'w') as phenol_cjsonfile:

berquist

#include <algorithm>
#include <chrono>
#include <functional>
#include <future>
#include <iomanip>
#include <iostream>
#include <random>

#include "pcg_random.hpp" // Random number generator

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Database foundation

• Download the EMSL BSE database. How is is stored remotely?
• Save the contents locally. By default, it should use sqlite3 (I think it does already) but optionally try:
  • JSON
  • HDF5
• The contents save locally must be in a sensible format and layout for calling from Python, so that formatting basis sets can be done on-the-fly by calling the "database". There shouldn't be any additional databases, like the ones currently present (one for each format).

Working with the database

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#!/usr/bin/env python2

from __future__ import print_function

import numpy as np
import numpy.linalg as npl

import pyquante2
from pyquante2.geo.molecule import molecule
from pyints.one import makeM

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#!/usr/bin/env python3

from sympy import conjugate, integrate, pi, sin, symbols
from sympy.functions.special.spherical_harmonics import Ynm


theta, phi = symbols("theta, phi", real=True)

l_max = 1
for l in range(l_max + 1):