diff --git a/README.md b/README.md index f39a250..74a8cb5 100644 --- a/README.md +++ b/README.md @@ -47,15 +47,22 @@ Informasi lebih lanjut: cmmde@mki.or.id ## Installation 1. Cloning the repository: ```bash -git clone https://git.mki.or.id/coredev/CMMDE +git clone https://git.mki.or.id/coredev/cmmde ``` 2. Change directory to CMMDE: ```bash -cd CMMDE +cd cmmde ``` 3. Install the code: ```bash chmod +x install.sh ./install.sh ``` - +4. Jika ditemukan _error_: +```bash +FileNotFoundError: [Errno 2] No such file or directory: '/usr/bin/pip3.9' +``` +Lakukan: +```bash +ln -s /usr/bin/pip /usr/bin/pip3.9 +``` diff --git a/cmmde_gui/gui.py b/cmmde_gui/gui.py index 8a8fdcf..630261f 100755 --- a/cmmde_gui/gui.py +++ b/cmmde_gui/gui.py @@ -29,7 +29,7 @@ def cmmde_gui(): # Terminal widget - TextArea= pn.widgets.TextAreaInput(value = "Computational Molecular and Material Design Environment\n Authors:\n Universitas Pertamina\n Institut Teknologi Sumatera\n Masyarakat Komputasi Indonesia\n\n", + TextArea= pn.widgets.TextAreaInput(value = "Computational Molecular and Material Design Environment\n Authors:\n Universitas Pertamina\n Institut Teknologi Sumatera\n Masyarakat Komputasi Indonesia\n\nSupported by:\n Konsorsium Pengembangan Sains Komputasi", height = 500, disabled=True ) # CMMDE software options @@ -258,7 +258,7 @@ def cmmde_gui(): site="CMMDE-GUI", title="CMMDE Editor", main=[editor, TextArea, pn.Tabs(xyzviewer)], - sidebar=[pn.Card(id_input,title="User information",collapsed=True),pn.Card(Molecule_input,charge,mult,checkdir_btn,TextWarning,pn.Card(FileInput,title="Upload molecule",collapsed=True),title="Molecule information",collapsed=True),pn.Card(Material_input, materialdir_btn, pn.Card(FileInput,title="Unit cell",collapsed=True),hkl_input,size_input,layer_input,pn.Row(slabbuilder_btn,visual_btn),pn.Row(download_xyz,download_slab),title="Surface Builder",collapsed=True),pn.Card(pn.Card(software_btn,job_btn,method_btn,pn.Row(Run_btn,Progress_btn),pn.Row(Checkcalc_btn,visual_btn),title="General calculation",collapsed=True),title="Main Calculation",collapsed=True),pn.Card(post_software_btn,post_btn,post_method_btn,pn.Row(runpost_btn,Progress_btn),pn.Row(Checkcalc_btn,visual_btn),title="Post-Calculation",collapsed=True)], + sidebar=[pn.Card(id_input,title="User Information",collapsed=True),pn.Card(Molecule_input,charge,mult,checkdir_btn,TextWarning,pn.Card(FileInput,title="Upload molecule",collapsed=True),title="Molecule Information",collapsed=True),pn.Card(Material_input, materialdir_btn, pn.Card(FileInput,title="Unit cell",collapsed=True),hkl_input,size_input,layer_input,pn.Row(slabbuilder_btn,visual_btn),pn.Row(download_xyz,download_slab),title="Surface Builder",collapsed=True),pn.Card(pn.Card(software_btn,job_btn,method_btn,pn.Row(Run_btn,Progress_btn),pn.Row(Checkcalc_btn,visual_btn),title="General calculation",collapsed=True),title="Main Calculation",collapsed=True),pn.Card(post_software_btn,post_btn,post_method_btn,pn.Row(runpost_btn,Progress_btn),pn.Row(Checkcalc_btn,visual_btn),title="Post-Calculation",collapsed=True)], header_background=accent, accent_base_color=accent ) diff --git a/install.sh b/install.sh index 08bf4d4..96f1c16 100644 --- a/install.sh +++ b/install.sh @@ -10,6 +10,7 @@ echo "export PYTHONPATH=`pwd`/lib:$PYTHONPATH" >> ~/.bashrc ## Merging the CMMDE binaries to your PATH echo "export PATH=`pwd`/bin:$PATH" >> ~/.bashrc echo "export ORCA_COMMAND=/opt/orca/orca" >> ~/.bashrc +echo "export XTB_COMMAND=/usr/local/bin/xtb" >> ~/.bashrc # PATH to DCDFTBMD program, please refer the README.md to register the program at Nakai Lab of Waseda University #echo "export DCDFTB_COMMAND=/path/to/DCDFTBMD/bin/binary" >> ~/.bashrc # If you have GROMACS