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24 lines
1.0 KiB
24 lines
1.0 KiB
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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