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@ -239,11 +239,11 @@ def cmmde_gui(): |
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Checkcalc_btn_main.on_click(calc_progress) |
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def calc_progress_post(event): |
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Folder = workdir + "/" + id_input.value + "/" + Molecule_input.value + post_calc[post_btn.value] |
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Folder = workdir + "/" + id_input.value + "/" + Molecule_input.value + "/" + post_calc[post_btn.value] |
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os.chdir(Folder) |
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cmd = subprocess.run(["tail", "-n", "10", "cmmd.out"],capture_output=True,text=True) |
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TextArea.value = TextArea.value + "\n" + cmd.stdout |
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Checkcalc_btn_post = pn.widgets.Button(name="Check calculation",button_type='primary') |
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Checkcalc_btn_post = pn.widgets.Button(name="Check post-calculation",button_type='primary') |
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Checkcalc_btn_post.on_click(calc_progress_post) |
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# # Download Button |
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download_xyz = pn.widgets.FileDownload(file="cmmd.xyz",filename="optimized.xyz") |
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