Forever tinkering

import matplotlib

matplotlib.use('Agg')

from multiprocessing import Pool
from pymatgen import Composition, Element
from pymatgen.analysis.phase_diagram import PhaseDiagram, PDEntry, PDPlotter
#from IPython.display import display
from flask import Flask, render_template, request, jsonify
from flask_caching import Cache
import os, time, datetime
from functools import partial
from itertools import repeat
import re

app = Flask(__name__)
app.config["CACHE_TYPE"] = "memcached"
app.config["CACHE_MEMCACHED_SERVER"] = ['localhost']

app.cache=Cache(app)

def querying2(a, b):
    e = []
    comp = a[0]
    elements = [str(e) for e in Composition(b).elements]
    elem = [str(e) for e in Composition(comp).elements]
    if len(elem) <= len(elements):
        if len(set(elements) & set(elem)) == len(set(elem)):
            e.append(PDEntry(comp, float(a[2]), attribute=a[1]))
            return e

@app.route('/pd/<string:composition>/', methods=['GET'])
@app.cache.cached(timeout=0)
def new_pd(composition='Li7La3Zr2O12', num_proc=4):
    result={}
    entries = []
    #composition=composition.replace("-", "").strip()
    composition=re.sub(r'\W+', '', composition)
    elements = [str(e) for e in Composition(composition).elements]
    data = [line.strip().split(', ') for line in open('oqmd-compounds.csv', 'r')]

    with Pool(processes=num_proc) as pool:
        ent=pool.map(partial(querying2, b=composition), data)

    for a in ent:
        if a != None: entries.append(a[0])

    print(len(entries))
    pd = PhaseDiagram(entries)
    plotter=PDPlotter(pd)
    #plotter.show()


    timestamp = datetime.datetime.now().strftime("%Y-%m-%d-%H-%M-%S.%f")
    pd_filename="pd-"+timestamp+".svg"
    plotter.write_image("static/"+pd_filename)

    result={'timestamp':timestamp, 'composition':composition, 'pd_filename':pd_filename}

    return jsonify(result)

#new_pd('Li7La3Zr2O12', 4)

if __name__ == '__main__':
    app.run(host='0.0.0.0', port=7000, debug=True, threaded=True)

related link: http://wiki.glitchdata.com/index.php/Flask:_Multi-Processing_in_Flask