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CMMDE
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mod README

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Aditya Wibawa Sakti 2 years ago
parent 7c907f2cca
commit b16ab9e31c
3 changed files with 13 additions and 5 deletions
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  1. 13
      README.md
  2. 4
      cmmde_gui/gui.py
  3. 1
      install.sh

13
README.md
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@ -47,15 +47,22 @@ Informasi lebih lanjut: cmmde@mki.or.id
## Installation ## Installation
1. Cloning the repository: 1. Cloning the repository:
```bash ```bash
git clone https://git.mki.or.id/coredev/CMMDE git clone https://git.mki.or.id/coredev/cmmde
``` ```
2. Change directory to CMMDE: 2. Change directory to CMMDE:
```bash ```bash
cd CMMDE cd cmmde
``` ```
3. Install the code: 3. Install the code:
```bash ```bash
chmod +x install.sh chmod +x install.sh
./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
```

4
cmmde_gui/gui.py
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@ -29,7 +29,7 @@ def cmmde_gui():
# Terminal widget # 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 height = 500, disabled=True
) )
# CMMDE software options # CMMDE software options
@ -258,7 +258,7 @@ def cmmde_gui():
site="CMMDE-GUI", site="CMMDE-GUI",
title="CMMDE Editor", title="CMMDE Editor",
main=[editor, TextArea, pn.Tabs(xyzviewer)], 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 header_background=accent, accent_base_color=accent
) )

1
install.sh
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@ -10,6 +10,7 @@ echo "export PYTHONPATH=`pwd`/lib:$PYTHONPATH" >> ~/.bashrc
## Merging the CMMDE binaries to your PATH ## Merging the CMMDE binaries to your PATH
echo "export PATH=`pwd`/bin:$PATH" >> ~/.bashrc echo "export PATH=`pwd`/bin:$PATH" >> ~/.bashrc
echo "export ORCA_COMMAND=/opt/orca/orca" >> ~/.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 # 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 #echo "export DCDFTB_COMMAND=/path/to/DCDFTBMD/bin/binary" >> ~/.bashrc
# If you have GROMACS # If you have GROMACS

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