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A series of Python3 script to lower the barrier of computing and simulating molecular and material systems.
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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:

  1. Orca
  2. DFTB+
  3. GROMACS
  4. DOCK6
  5. DCDFTBMD
  6. Quantum Espresso
  7. xTB
  8. Open Babel

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

  1. Cloning the repository:
git clone https://git.mki.or.id/coredev/cmmde
  1. Change directory to CMMDE:
cd cmmde
  1. 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
  1. 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