Yambopy via conda: Difference between revisions
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For the installation of Yambopy we suggest to use conda in order to be sure to have all the Yambopy features available. | For the installation of Yambopy we suggest to use conda in order to be sure to have all the Yambopy features available. | ||
Start installing [https://www.anaconda.com/products/distribution#Downloads Anaconda] or [https://docs.conda.io/en/latest/miniconda.html Miniconda]. | |||
== Basic | == Basic == | ||
If you need only Yambopy because you are able (or you prefer) to install Yambo and Quantum-ESPRESSO by yourself (from [[Installation|source]] or [https://github.com/nicspalla/my-repo Spack]) or [[Yambo via Docker|using the Docker container]], you can stay with the basic conda channel: | |||
First install the prerequisites (needed only for Miniconda) | |||
conda install numpy scipy netcdf4 matplotlib pyyaml lxml pandas | conda install numpy scipy netcdf4 matplotlib pyyaml lxml pandas | ||
pip install pymatgen | pip install pymatgen | ||
pip install abipy | pip install abipy | ||
Then install Yambopy | |||
git clone https://github.com/yambo-code/yambopy.git | git clone https://github.com/yambo-code/yambopy.git | ||
cd yambopy | cd yambopy | ||
python setup.py install | python setup.py install | ||
== Advanced | == Advanced (including Yambo and QE) == | ||
It is possible to install also Yambo (up to v5.0.4) and Quantum-ESPRESSO via conda-forge (a conda channel/repository): | |||
First we suggest to create a conda environment and activate it: | |||
conda create --name yambopy -c conda-forge | conda create --name yambopy -c conda-forge | ||
conda activate yambopy | conda activate yambopy | ||
Then you can install the prerequisites and the two codes: | |||
conda install numpy scipy netcdf4 matplotlib pyyaml lxml pandas | conda install numpy scipy netcdf4 matplotlib pyyaml lxml pandas | ||
conda install yambo | conda install yambo | ||
| Line 25: | Line 27: | ||
pip install pymatgen | pip install pymatgen | ||
pip install abipy | pip install abipy | ||
Finaly install Yambopy | |||
git clone https://github.com/yambo-code/yambopy.git | git clone https://github.com/yambo-code/yambopy.git | ||
cd yambopy | cd yambopy | ||
python setup.py install | python setup.py install | ||
Latest revision as of 12:05, 9 February 2023
For the installation of Yambopy we suggest to use conda in order to be sure to have all the Yambopy features available.
Start installing Anaconda or Miniconda.
Basic
If you need only Yambopy because you are able (or you prefer) to install Yambo and Quantum-ESPRESSO by yourself (from source or Spack) or using the Docker container, you can stay with the basic conda channel:
First install the prerequisites (needed only for Miniconda)
conda install numpy scipy netcdf4 matplotlib pyyaml lxml pandas pip install pymatgen pip install abipy
Then install Yambopy
git clone https://github.com/yambo-code/yambopy.git cd yambopy python setup.py install
Advanced (including Yambo and QE)
It is possible to install also Yambo (up to v5.0.4) and Quantum-ESPRESSO via conda-forge (a conda channel/repository):
First we suggest to create a conda environment and activate it:
conda create --name yambopy -c conda-forge conda activate yambopy
Then you can install the prerequisites and the two codes:
conda install numpy scipy netcdf4 matplotlib pyyaml lxml pandas conda install yambo conda install qe pip install pymatgen pip install abipy
Finaly install Yambopy
git clone https://github.com/yambo-code/yambopy.git cd yambopy python setup.py install