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25 lines
1.0 KiB
25 lines
1.0 KiB
2 years ago
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import os
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import panel as pn
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import subprocess
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def path(workdir,id_input,textarea):
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reaktan_input = pn.widgets.FileInput(name="Struktur reaktan",accept='.xyz')
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produk_input = pn.widgets.FileInput(name="Struktur produk", accept='.xyz')
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path_name = pn.widgets.TextInput(name="Directory name")
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alp = pn.widgets.TextInput(name="Bias energy",value="1.2")
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kpush = pn.widgets.TextInput(name="Push force",value="0.003")
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kpull = pn.widgets.TextInput(name="Pull force",value="-0.015")
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ppull = pn.widgets.TextInput(name="Histogram bin",value="0.05")
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def run_path(event):
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reaktan_input.save("reaktan.xyz")
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reaktan = "reaktan.xyz"
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produk_input.save("produk.xyz")
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produk = "produk.xyz"
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Folder = workdir + "/" + id_input + "/" + path_name
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if os.path.exists(Folder):
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textarea = textarea + "Directory exists! Please change!"
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else:
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os.makedirs(Folder)
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os.chdir(Folder)
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cmd = subprocess.run(["cmmde.py","-s","xtb","-i","{}".format(reaktan),"-j","path","-produk","{}".format(produk),"-alp","{}".format(alp.value),"-kpush",])
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