# Computational Molecular and Material Design Environment (CMMDE)
## Background
This software is developed for decreasing the barrier in using popular open-source computational chemistry software. Currently, CMMDE can use the following software:
1. [Orca ](https://orcaforum.kofo.mpg.de/app.php/portal )
2. [DFTB+ ](https://dftbplus.org/ )
3. [GROMACS ](https://manual.gromacs.org/current/download.html )
4. [DOCK6 ](https://dock.compbio.ucsf.edu/DOCK_6/index.htm )
5. [DCDFTBMD ](http://www.chem.waseda.ac.jp/dcdftbmd/?lang=en )
6. [Quantum Espresso ](https://www.quantum-espresso.org/ )
7. [xTB ](https://github.com/grimme-lab/xtb )
8. [Open Babel ](http://openbabel.org/wiki/Main_Page )
## About CMMDE
CMMDE is a set of tools based on Python for running computational jobs, as well as analyzing, visualizing, and post-processing the results in free/libre and open source applications for computational molecular & material design.
- Core developers: Adit, Atthar, Hasan, MAM, Tommy
- Contributors: Athiya MH, Arifin, Daniel
- Core reviewers: Igun, Imam, Parsaoran
- Committed users: Yusthinus, Veli, Mirella, Riyanto, Badra, Hilda, Rustaman, Edu
Tahap kedua peluncuran CMMDE, didahului workshop:
**Selasa, 16 Agustus 2022 (13:00 WIB):**< / br >
Workshop on Text-Based CMMDE< / br >
Tautan: [https://mki.ac/CMMDE-text ]( https://mki.ac/CMMDE-text )
**Rabu, 17 Agustus 2022 (13:00 WIB):**< / br >
Workshop on Web-Based CMMDE< / br >
Tautan: [https://mki.ac/CMMDE-web ]( https://mki.ac/CMMDE-web )
**Rabu, 17 Agustus 2022 (16:00 WIB)**:< / br >
Launching CMMDE: Web-Based Version< / br >
Launching Consortium on Computational Science Development< / br >
(Konsorsium Pengembangan Sains Komputasi)< / br >
Tautan: [https://mki.ac/cmsd-launch ]( https://mki.ac/cmsd-launch )
**Kamis, 18 Agustus 2022 (13:00 WIB):**< / br >
Penyiapan Server Komputasi< / br >
Tautan: [https://mki.ac/CMMD-server ](https://mki.ac/CMMD-server )
Informasi lebih lanjut: cmmde@mki.or.id
## Installation
1. Cloning the repository:
```bash
git clone https://git.mki.or.id/coredev/cmmde
```
2. Change directory to CMMDE:
```bash
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
```
