dgasmith

{
 "cells": [
  {
   "cell_type": "code",
   "execution_count": 10,
   "metadata": {},
   "outputs": [],
   "source": [
    "import opt_einsum\n",
    "import random\n",

dgasmith

import psi4
import numpy as np
np.set_printoptions(precision=12, suppress=True)

mol = psi4.geometry("""
    1 2
    H  0.000  0.000  0.000
    F  0.000  0.000  1.100
""")

dgasmith

{
    "units": "2010CODATA",
    "molecule": {
        "type": "Molecule",
        "file_name": "h2o.xyz",
        "sort_input": "true",
        "charge": "0",
        "n_cluster": "2"
    },
    "obs": {

dgasmith

import time
import numpy as np
import sys
sys.path.insert(1, '../.')
from mrsapt import *
np.set_printoptions(precision=7, linewidth=200, threshold=2000, suppress=True)

# Set molecule to dimer
molecule dimer {
Be   0.000000000   0.000000000   0.000000000

dgasmith

import psi4
import pandas as pd
import timeit
import time

psi4.set_options({"PUREAM": True})
pd.set_option('display.max_columns', 500)
pd.set_option('display.width', 1000)

ret = []

dgasmith

#This is in the public domain.

import glob
import pandas as pd

infiles = glob.glob('Data/*.out')

def read(infile):
    """Read 'infile' into a list where each element is a line of the file"""
    return open(infile, 'r').readlines()

dgasmith

import timeit

s="""
import numpy as np
A = [
    [[2008, 5], [2009, 5], [2010, 2], [2011, 5], [2013, 17]],
    [[2008, 6], [2009, 3], [2011, 1], [2013, 6]], [[2013, 9]],
    [[2008, 4], [2011, 1], [2013, 4]],
    [[2010, 3], [2011, 3], [2013, 1]],
    [[2008, 2], [2011, 4], [2013, 1]],