CoreDev
/
CMMDE
4
1
Fork 0
Code Issues 2 Pull Requests Packages Projects Releases Wiki Activity
A series of Python3 script to lower the barrier of computing and simulating molecular and material systems.
You can not select more than 25 topics Topics must start with a letter or number, can include dashes ('-') and can be up to 35 characters long.
35 Commits
1 Branch
0 Tags
31 MiB
 
 
 
Tag: Branch: Tree: d2410c6c7d
Branches Tags
${ item.name }
Create tag ${ searchTerm }
Create branch ${ searchTerm }
from 'd2410c6c7d'
${ noResults }
CMMDE/README.md

2.3 KiB
Raw Blame History

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/cmsd-launch

Kamis, 18 Agustus 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 the code:
chmod +x install.sh
./install.sh
  1. 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