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CMMDE
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mod gui

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Aditya Wibawa Sakti 2 years ago
parent acac7f4fcc
commit bb901c7ae1
1 changed files with 2 additions and 1 deletions
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      cmmde_gui/gui.py

3
cmmde_gui/gui.py
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@ -202,7 +202,8 @@ def cmmde_gui():
# Folder = workdir + "/" + id_input.value + "/" + Molecule_input.value # Folder = workdir + "/" + id_input.value + "/" + Molecule_input.value
# os.chdir(Folder) # os.chdir(Folder)
Post_folder = Folder + "/" + post_calc[post_btn.value] Post_folder = Folder + "/" + post_calc[post_btn.value]
os.makedirs(Post_folder) if not os.path.exists(Post_folder):
os.makedirs(Post_folder)
os.chdir(Post_folder) os.chdir(Post_folder)
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])] 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])]
if dispersion_cor.value != 'None': if dispersion_cor.value != 'None':

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