Aditya Wibawa Sakti
ca974276b6
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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 | |
README.md | 2 years ago | |
README.pdf | 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: 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):
Workshop on Text-Based CMMDE
Tautan: https://mki.ac/CMMDE-text
Rabu, 17 Agustus 2022 (13:00 WIB):
Workshop on Web-Based CMMDE
Tautan: https://mki.ac/CMMDE-web
Rabu, 17 Agustus 2022 (16:00 WIB):
Launching CMMDE: Web-Based Version
Launching Consortium on Computational Science Development
(Konsorsium Pengembangan Sains Komputasi)
Tautan: https://mki.ac/ccsd-launch
Senin, 5 September 2022 (13:00 WIB):
Penyiapan Server Komputasi
Tautan: https://mki.ac/CMMD-server
Informasi lebih lanjut: cmmde@mki.or.id
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