tgmaxson

#! /usr/bin/env python
import gnuplotlib as gp
from ase.io import read
from sys import argv
import numpy as np

atoms = []

for fname in argv[1:]:
    try:

tgmaxson

from math import exp
from ase import Atoms
from ase.io import read
from ase.neighborlist import natural_cutoffs, NeighborList
import numpy as np
from icecream import ic

atoms = read("FILENAME")

def get_d3_CN(atoms: Atoms, use_d3_radii=True, k1=16, k2=4/3, mult=0.9):

tgmaxson

#!/bin/bash

if [ $# -eq 1 ]; then
    rm ~/.tmpdb.db ~/.tmpdb.db.lock 2> /dev/null
    cp $1 ~/.tmpdb.db
    exit 0
elif [ $# -eq 0 ]; then
    echo "Not enough arguments: Supply db file as arg1"
    exit 1
fi

tgmaxson

import os, glob
os.chdir(os.path.dirname(os.path.realpath(__file__)))
print >>open('./FolderTally.csv', 'w'),"Folder, Unmarked, SD, HD"
for dir in glob.iglob("./*/"):
    count=0
    full=glob.glob("./"+dir+"/*")
    dirs=glob.glob("./"+dir+"/*/")
    dirs=map(lambda x: x[:-1], dirs)
    for file in full:
        if file not in dirs and "thumbs" not in file:

tgmaxson

#!/bin/bash
Queues=$(qlist | tail -n +5 | head -n -1 | awk '{print $1}' | xargs)
OUT="NAME MAXCONCURRENT QUEUED HOLD RUN FREE WALLTIME"
for q in $Queues
do
echo $q
 Q=$( qstat "${q}" | tail -n +3 | awk '{print $3}' | sort | uniq | xargs -n 1 qstat -u 2>/dev/null | awk '$10 == "Q"' | awk '{print $7}' | paste -sd+ - | bc)
 if [ "$Q" = "" ]
 then
  Q=0

tgmaxson

#!/usr/bin/env python
from ase.io import read

def WriteForce(outdata, atoms):
    '''
    Write the max last reported force in the system.
    '''

    f = []
    last = -1

tgmaxson

##REQUIRED IMPORTS
from ase.io import read
from ase.io.trajectory import PickleTrajectory
from gpaw import GPAW
from gpaw import Mixer
from ase.parallel import parprint
import os.path
import sys
import os
##REQUIRED IMPORTS

tgmaxson

from ase.io import read
from ase.data import covalent_radii as CR
import sys

from datetime import datetime
import numpy as np

def get_coordination_numbers(atoms, covalent_percent=1.25):
    """Returns an array of coordination numbers and an array of existing bonds determined by
    distance and covalent radii.  By default a bond is defined as 120% of the combined radii

tgmaxson

from pymatgen.matproj.rest import MPRester
from pymatgen.core.ion import Ion
from pymatgen import Element

from pymatgen.phasediagram.pdmaker import PhaseDiagram
from pymatgen.analysis.pourbaix.entry import PourbaixEntry, IonEntry
from pymatgen.analysis.pourbaix.maker import PourbaixDiagram
from pymatgen.analysis.pourbaix.plotter import PourbaixPlotter
from pymatgen.entries.compatibility import MaterialsProjectAqueousCompatibility

tgmaxson

# Created by Tristan Maxson,  data at https://docs.google.com/spreadsheets/d/11GjntlqLki_ft-ocHRLSnCfVtxVzh3JCdqcqHr5RMGE
from __future__ import division
from sys import argv as args
import random

TCost = [None, 500, 1000, 2000, 4000, 10000]
TNum = [None, 3, 3, 4, 4, 5]

def RollCase(chance=[80, 15, 3, 1.5, 0.4, 0.1]):
    def sum(z):