Nevensky

def coupling(nsim,vdw,coul,mass,bonded,restraint,temp):
	coupling_dict = {'vdw_lambdas':False,'coul_lambdas':False,'mass_lambdas':False,'bonded_lambdas':False,'restraint_lambdas':False,'temperature_lambdas':False}
	if vdw!=False:
		vdw=vdw.split(',')
		vdwstr='Coupling van der Waals interactions from '+colored(unil+'({0})',"magenta",attrs=["bold"])+' to '+colored(unil+'({1})',"magenta",attrs=["bold"])
		print(vdwstr.format(vdw[0],vdw[1]))
		vdw_lambdas = 'vdw_lambdas = '+" ".join(create_lambdas(nsim,int(vdw[0]),int(vdw[1])))
		println(vdw_lambdas)
		coupling_dict['vdw_lambdas']=vdw_lambdas
	#		import_mdp(nvt)

Nevensky

#!/usr/bin/env python3
# Updates BAR scripts from master branch on github repo.
import requests
import json
import sys
root = sys.path[0]
current_version ='bar_v1.0.0'

r = requests.get('https://api.github.com/repos/Nevensky/Free-Energy-Skripte/releases')
print("Checking for new version of BAR script.")

Nevensky

/*________________________________________________*/window.onload = function() {
	Array.prototype.forEach.call(
		document.getElementsByTagName("tex"),
		function(el) {
			try {
				katex.render(el.innerHTML, el); 
			} catch (e) { console.log(e); }
		}
	);
};

Nevensky

import numpy as np

with open("1.txt","r") as f:
	data =f.read()
	data = [int(i) for i in data if i!="\n"]

print(data)

suma = 0
for idx,item in enumerate(data):

Nevensky

#------------------------------------------------------------------------------
# Module: cubetools
#------------------------------------------------------------------------------
#
# Description:
# Module to work with Gaussian cube format files
# (see http://paulbourke.net/dataformats/cube/)
#
#------------------------------------------------------------------------------
#