A series of Python3 script to lower the barrier of computing and simulating molecular and material systems.
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# Computational Molecular and Material Design Environment (CMMDE)
## Background
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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)
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## 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:
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**Selasa, 16 Agustus 2022 (13:00 WIB):**</br>
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Workshop on Text-Based CMMDE</br>
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Tautan: [https://mki.ac/CMMDE-text]( https://mki.ac/CMMDE-text)
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**Rabu, 17 Agustus 2022 (13:00 WIB):**</br>
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Workshop on Web-Based CMMDE</br>
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Tautan: [https://mki.ac/CMMDE-web]( https://mki.ac/CMMDE-web)
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**Rabu, 17 Agustus 2022 (16:00 WIB)**:</br>
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Launching CMMDE: Web-Based Version</br>
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Launching Consortium on Computational Science Development</br>
(Konsorsium Pengembangan Sains Komputasi)</br>
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Tautan: [https://mki.ac/ccsd-launch]( https://mki.ac/ccsd-launch)
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**Senin, 5 September 2022 (13:00 WIB):**</br>
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Penyiapan Server Komputasi</br>
Tautan: [https://mki.ac/CMMD-server](https://mki.ac/CMMD-server)
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Informasi lebih lanjut: cmmde@mki.or.id
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## Installation
1. Cloning the repository:
```bash
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git clone https://git.mki.or.id/coredev/cmmde
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```
2. Change directory to CMMDE:
```bash
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cd cmmde
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```
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3. Install CMMDE dengan mengetik:
```bash
./install.sh
```
Jika ditemukan _error_:
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```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. Jika ingin menjalankan program cmmde-gui:
```bash
cd cmmde_gui
panel serve gui.py --autoreload
```
## Catatan
Jika hanya ingin menginstall CMMDE versi _text-based_, cukup lakukan langkah 1-3. Langkah 4 hanya dilakukan jika ingin menjalankan CMMDE versi _graphical user interface_. Namun versi ini perlu menginstall `panel-chemistry versi 0.0.11`.
```bash
pip install -Iv panel-chemistry==0.0.11
```