ryjmacdonell

"""
Test script for the vector parsing routines.

Based largely on the pyparsing example,
https://github.com/pyparsing/pyparsing/blob/master/examples/eval_arith.py
"""
import operator as op
import pyparsing as pp
import numpy as np

ryjmacdonell

"""
Script for building an atomic density using an integrated form of
Slater's rules.
"""
from sys import argv
import numpy as np
import scipy.misc as sp
import matplotlib.pyplot as plt

ryjmacdonell

#!/bin/bash                                                                     
allj=$(squeue --sort=+i -o "%.8i %.16j %.8u %.3C %.2t %.12M")                   
echo "($(date +"%Y-%m-%d %H:%M:%S"))"                                           
echo "$HOSTNAME: Running $(echo "$allj" | awk '{print $5}' | grep R |wc -l) of $(($(echo "$allj" | wc -l)-1)) jobs"
                                                                                
myj=$(echo "$allj" | grep $USER)                                                
if [ -z "$myj" ]; then                                                          
  echo "$USER: Running 0 of 0 jobs"                                             
  echo "" >& $HOME/.runqueue.tmp                                    
else                                                                            

ryjmacdonell

#!/bin/bash
#
# Get the energies from electronic structure output files and convert
# by a given conversion factor (default: eV) minus an optional base value
#
# Usage:
#   getnrg [options] {filenames}
#
# Options:
#   c: conversion factor (default: hartree to eV)

ryjmacdonell

#!/usr/bin/env python
"""
Script for generating an unfilled python template.

Usage
-----
    pytouch [options] filename

Options
-------

ryjmacdonell

"""
A script for generating atomic electron densities using hydrogenic
densities with charge screening.
"""
import numpy as np
import matplotlib.pyplot as plt


def R1s(r, Z):
    """Returns the radial n = 1, l = 0 density."""

ryjmacdonell

"""
Test code for generating point distributions based on sums of 3D Gaussian
functions.

This is written in order to be translated to Fortran, i.e. it uses
minimal calls to numpy. Remaining non-trivial calls [Fortran equivalents]:
    1. arange: used to generate axis points [array constructor]
    2. sum: used to normalize the distribution function [SUM]
    3. random.rand: used to generate random x, y, and z points [RAND]
    4. argmin: used to find the minimum distance to centroids [MINLOC]

ryjmacdonell

"""
A test script for comparing different types of Voronoi diagrams.

The type of Voronoi weighting can be changed by choosing 'func'.
voronoi_bsc: Basic Voronoi cells. Finds the minimum of
      di = ||z - zi||
    for position zi.
voronoi_mul: Multiplicative weighting. Finds the minimum of
      di = ||z - zi|| / ri^p
    for position zi, power p and weighting factor ri.

ryjmacdonell

#!/bin/bash                                                                     
                                                                                
removedir=false                                                                 
forceful=false                                                                  
                                                                                
while getopts "rf" opt; do                                                      
  case $opt in                                                                  
    r) removedir=true ;;                                                        
    f) forceful=true ;;                                                         
  esac                                                                          

ryjmacdonell

"""
ASCII password generation script

By default, the script runs from the command line and asks for types of 
characters, length of password(s) and number of passwords to generate.
"""
import string
import random