Aditya Wibawa Sakti
2e296b4997
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2 years ago | |
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bin | 2 years ago | |
cmmde_gui | 2 years ago | |
examples | 2 years ago | |
lib | 2 years ago | |
.DS_Store | 2 years ago | |
README.md | 2 years ago | |
install.sh | 2 years ago |
README.md
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:
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: Aditya Wibawa Sakti, Atthar Luqman Ivansyah, Hasan Al Rasyid, Muhamad Abdulkadir Martoprawiro, Aulia Sukma Hutama
- Contributors: Athiya Mahmud Hanna, Arifin, Daniel Sethio
- Core reviewers: Rahmat Gunawan, Imam Siswanto, Parsaoran Siahaan, Nova Pratiwi Indriyani
- Committed users: Yusthinus Thobias Male, Veliyana Londong, Mirella Fonda, Riyanto, Badra, Hilda, Rustaman, Edu
CMMDE telah diluncurkan dan akan diikuti oleh serangkaian lokakarya:
Sabtu, 17 September 2022 (10:00 WIB):
Penyiapan Server Komputasi
Tautan: https://mki.ac/CMMD-server
Sabtu, 24 September 2022 (10:00 WIB):
Workshop on Text-Based CMMDE
Tautan: https://mki.ac/CMMDE-text
Sabtu, 1 Oktober 2022 (10:00 WIB):
Workshop on Web-Based CMMDE
Tautan: https://mki.ac/CMMDE-web
Informasi lebih lanjut: cmmde@mki.or.id
Requirements
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 sini.
Installation
- Cloning the repository:
git clone https://git.mki.or.id/coredev/cmmde
- Change directory to CMMDE:
cd cmmde
- Install CMMDE dengan mengetik:
./install.sh
Jika ditemukan error:
FileNotFoundError: [Errno 2] No such file or directory: '/usr/bin/pip3.9'
Lakukan:
ln -s /usr/bin/pip /usr/bin/pip3.9
- Jika ingin menjalankan program cmmde-gui:
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
.
pip install -Iv panel-chemistry==0.0.11