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@ -202,7 +202,8 @@ def cmmde_gui(): |
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# Folder = workdir + "/" + id_input.value + "/" + Molecule_input.value |
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# os.chdir(Folder) |
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Post_folder = Folder + "/" + post_calc[post_btn.value] |
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os.makedirs(Post_folder) |
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if not os.path.exists(Post_folder): |
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os.makedirs(Post_folder) |
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os.chdir(Post_folder) |
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list_commands = ["cmmde.py","-i","{}/cmmd.xyz".format(Folder+"/"+job[job_main.value]),"-s","{}".format(post_software[post_software_main.value]),"-j","{}".format(post_calc[post_btn.value]),"-m","{}".format(post_method[post_method_btn.value])] |
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if dispersion_cor.value != 'None': |
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