https://github.com/maina-0/qedepkgs
Quantum espresso dependancy files for parallel computation.
https://github.com/maina-0/qedepkgs
computational-chemistry computational-physics quantum-chemistry quantum-espresso
Last synced: 4 months ago
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Quantum espresso dependancy files for parallel computation.
- Host: GitHub
- URL: https://github.com/maina-0/qedepkgs
- Owner: maina-0
- Created: 2024-05-23T15:35:42.000Z (about 1 year ago)
- Default Branch: main
- Last Pushed: 2025-01-25T14:11:33.000Z (5 months ago)
- Last Synced: 2025-01-25T15:18:27.395Z (5 months ago)
- Topics: computational-chemistry, computational-physics, quantum-chemistry, quantum-espresso
- Language: Shell
- Homepage:
- Size: 1.95 KB
- Stars: 0
- Watchers: 1
- Forks: 0
- Open Issues: 0
-
Metadata Files:
- Readme: README.md
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README
### Quantum Esspresso Dependancy Packages
The following list of packages and terminal commands are essential when installing Quantum Esspresso for parallel computation.
The installation commands are primarily for systems with the `apt` package manager most common in ubuntu and canonical, they might come with other names in other linux operating systems and it is worth searching.
```
sudo apt update -y
sudo apt upgrade -y
sudo apt install gfortran -y
sudo apt install xcrysden -y
sudo apt install grace -y
sudo apt install gnuplot -y
sudo apt install make -y
sudo apt install cmake -y
sudo apt install pkg-config -y
sudo apt install build-essential -y
sudo apt-get install manpages-dev -y
sudo apt install libfftw3-dev -y
sudo apt install libblas3 -y
sudo apt install libblas-dev -y
sudo apt install python3 -y
sudo apt install python3-pip -y
sudo apt install libxc9 -y
sudo apt install mpich -y
Sudo apt install git -y
```
Other additional packages that might come in handy are provided by `pip`. They are
```
pip install numpy
pip install matplotlib
pip install pandas
```