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81 lines
2.9 KiB
81 lines
2.9 KiB
2 years ago
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# Computational Molecular and Material Design Environment (CMMDE)
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## 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:
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1. [Orca](https://orcaforum.kofo.mpg.de/app.php/portal)
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2. [DFTB+](https://dftbplus.org/)
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3. [GROMACS](https://manual.gromacs.org/current/download.html)
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4. [DOCK6](https://dock.compbio.ucsf.edu/DOCK_6/index.htm)
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5. [DCDFTBMD](http://www.chem.waseda.ac.jp/dcdftbmd/?lang=en)
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6. [Quantum Espresso](https://www.quantum-espresso.org/)
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7. [xTB](https://github.com/grimme-lab/xtb)
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8. [Open Babel](http://openbabel.org/wiki/Main_Page)
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## About CMMDE
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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.
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- Core developers: Adit, Atthar, Hasan, MAM, Tommy
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- Contributors: Athiya MH, Arifin, Daniel
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- Core reviewers: Igun, Imam, Parsaoran
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- Committed users: Yusthinus, Veli, Mirella, Riyanto, Badra, Hilda, Rustaman, Edu
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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>
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(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>
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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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## Requirements
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Sebelum menginstall CMMDE, perhatikan bahwa anda harus terlebih dahulu menginstall `slurm` untuk mengatur pengiriman pekerjaan komputasi anda ke suatu sistem antrian. Salah satu metode yang paling mudah untuk menginstall `slurm` dapat ditemukan di [slurm](https://)
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## Installation
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1. Cloning the repository:
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```bash
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git clone https://git.mki.or.id/coredev/cmmde
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```
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2. Change directory to CMMDE:
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```bash
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cd cmmde
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```
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3. Install CMMDE dengan mengetik:
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```bash
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./install.sh
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```
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Jika ditemukan _error_:
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```bash
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FileNotFoundError: [Errno 2] No such file or directory: '/usr/bin/pip3.9'
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```
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Lakukan:
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```bash
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ln -s /usr/bin/pip /usr/bin/pip3.9
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```
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4. Jika ingin menjalankan program cmmde-gui:
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```bash
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cd cmmde_gui
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panel serve gui.py --autoreload
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```
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## Catatan
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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`.
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```bash
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pip install -Iv panel-chemistry==0.0.11
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```
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