A series of Python3 script to lower the barrier of computing and simulating molecular and material systems.
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import os
import panel as pn
import subprocess
def path(workdir,id_input,textarea):
reaktan_input = pn.widgets.FileInput(name="Struktur reaktan",accept='.xyz')
produk_input = pn.widgets.FileInput(name="Struktur produk", accept='.xyz')
path_name = pn.widgets.TextInput(name="Directory name")
alp = pn.widgets.TextInput(name="Bias energy",value="1.2")
kpush = pn.widgets.TextInput(name="Push force",value="0.003")
kpull = pn.widgets.TextInput(name="Pull force",value="-0.015")
ppull = pn.widgets.TextInput(name="Histogram bin",value="0.05")
def run_path(event):
reaktan_input.save("reaktan.xyz")
reaktan = "reaktan.xyz"
produk_input.save("produk.xyz")
produk = "produk.xyz"
Folder = workdir + "/" + id_input + "/" + path_name
if os.path.exists(Folder):
textarea = textarea + "Directory exists! Please change!"
else:
os.makedirs(Folder)
os.chdir(Folder)
cmd = subprocess.run(["cmmde.py","-s","xtb","-i","{}".format(reaktan),"-j","path","-produk","{}".format(produk),"-alp","{}".format(alp.value)])