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berquist / rotational_constants.py
Created April 11, 2016 15:41
#!/usr/bin/env python3
import numpy as np
import scipy.constants as spc
from cclib.parser import ccopen
import scripts.periodic_table as pt
def getargs():
@berquist
berquist / python_vs_cython.pyx
Created March 23, 2016 19:04
import cython
cimport cython
import numpy as np
cimport numpy as np
@cython.boundscheck(False)
@cython.nonecheck(False)
@cython.wraparound(False)
cdef double dot3(double[:] v1, double[:] v2) nogil:
@berquist
berquist / run_tests.sh
Created March 20, 2016 17:04
#!/bin/sh
cd test
python test_parser.py
python test_data.py --status --terse
cd ../data && bash regression_download.sh
cd ../test && python run_regressions.py --status --traceback
python test_writer.py
@berquist
berquist / chemistry_stack_exchange_45138.ipynb
Created March 10, 2016 06:04
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@berquist
berquist / PKGBUILD
Last active August 29, 2015 14:26
# Maintainer: Fabian Köhler fkoehler1024@gmail.com
# Contributor: Eric Berquist <eric DOT berquist AT gmail DOT com>
_pkgname=lmod
pkgname=$_pkgname-git
pkgver=6.0.8.r10.g0ab13b5
pkgrel=2
pkgdesc="An Environment Module System based on Lua, Reads TCL Modules, Supports a Software Hierarchy"
arch=('i686' 'x86_64')
url="https://www.tacc.utexas.edu/research-development/tacc-projects/lmod"
license=('custom:lmod')
@berquist
berquist / mp2_tzvp_opt.xyz
Created July 15, 2015 14:27
9
C 0.4623340000 -0.7339750000 0.0000000000
C -0.8668080000 -0.0334060000 -0.0000010000
C 0.4044730000 0.7673810000 0.0000000000
H -1.4484130000 -0.0558210000 0.9098070000
H -1.4484160000 -0.0558190000 -0.9098070000
H 0.7725540000 -1.2264490000 -0.9098070000
H 0.7725470000 -1.2264510000 0.9098090000
H 0.6758640000 1.2822730000 0.9098080000
@berquist
berquist / PKGBUILD
Created June 18, 2015 13:40
# $Id: PKGBUILD 238190 2015-04-28 11:41:49Z bpiotrowski $
# Maintainer:
# Contributor: Andrea Scarpino <andrea@archlinux.org>
# Contributor: Nick B <Shirakawasuna at gmail _dot_com>
pkgname=avogadro
pkgver=1.1.1
pkgrel=5
pkgdesc="An advanced molecular editor based on Qt"
arch=('i686' 'x86_64')
@berquist
berquist / spherical_harmonics.py
Created June 16, 2015 23:05
#!/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):
@berquist
berquist / dipole.py
Last active September 12, 2015 21:15
#!/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
@berquist
berquist / pyquante1_cookbook.ipynb
Created June 1, 2015 03:31
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