henriquemiranda

#read structure from file
from pymatgen.core import Structure
struct = Structure.from_file("POSCAR")

#get symmetrized primitive and conventional cell
from pymatgen.symmetry.analyzer import SpacegroupAnalyzer
sga = SpacegroupAnalyzer(struct,symprec=1e-5)
struct_symm_conv = sga.get_refined_structure()
struct_symm_prim = sga.find_primitive()

Asif-Iqbal-Bhatti

#!/bin/bash
#
#   USAGE: script to extract energy from each folder. This script output energy-vs-volume
#          and energy-vs-strain output files. The units are converted from eV to Ha
#          and A3 to Bohr3.
#
echo -e "************************************************************************* \e[92m"
echo "*************************************************************************"
echo -e "*************************************************************************\e[0m"

specter119

import re

import matplotlib.patches as mpatches
import matplotlib.pyplot as plt
import numpy as np
from matplotlib.collections import PatchCollection
from pymatgen.core.periodic_table import Element


class PeriodicTablePlotter(object):

sagarmainkar

nex3

The PATH is an important concept when working on the command line. It's a list of directories that tell your operating system where to look for programs, so that you can just write script instead of /home/me/bin/script or C:\Users\Me\bin\script. But different operating systems have different ways to add a new directory to it:

Windows

1. The first step depends which version of Windows you're using:

• If you're using Windows 8 or 10, press the Windows key, then search for and

satya-jugran

#!/usr/bin/env python

import sys, time, numpy, random

# Individual has a genome and fitness and knows how to print itself
class Individual:
    def __init__(self, genome):
        if genome is None:
            self.genome = numpy.array(numpy.random.random_integers(0, 1, LEN), dtype='bool')
        else:

dalegaspi

Homebrew and Symlink Issues

if you see this:

Error: An unexpected error occurred during the `brew link` step
The formula built, but is not symlinked into /usr/local
Permission denied @ dir_s_mkdir - /usr/local/Frameworks
Error: Permission denied @ dir_s_mkdir - /usr/local/Frameworks

u0d7i

Disable vim automatic visual mode on mouse select

issue: :set mouse-=a
add to ~/.vimrc: set mouse-=a

my ~/.vimrc for preserving global defaults and only changing one option:

source $VIMRUNTIME/defaults.vim
set mouse-=a

computron

"""
This is a basic example of how to create, plot, and analyze Phase Diagrams using the pymatgen
codebase and Materials Project database. To run this example, you should:

* have pymatgen (www.pymatgen.org) installed along with matplotlib
* obtain a Materials Project API key (https://www.materialsproject.org/open)
* paste that API key in the MAPI_KEY variable below, e.g. MAPI_KEY = "foobar1234"

For citation, see https://www.materialsproject.org/citing
For the accompanying comic book, see http://www.hackingmaterials.com/pdcomic

stuart11n

git branch -m old_branch new_branch         # Rename branch locally    
git push origin :old_branch                 # Delete the old branch    
git push --set-upstream origin new_branch   # Push the new branch, set local branch to track the new remote