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),"-kpush",])