Yambopy via conda: Difference between revisions
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* Start installing [https://www.anaconda.com/products/distribution#Downloads Anaconda] or [https://docs.conda.io/en/latest/miniconda.html Miniconda]. | * Start installing [https://www.anaconda.com/products/distribution#Downloads Anaconda] or [https://docs.conda.io/en/latest/miniconda.html Miniconda]. | ||
== Basic Conda == | |||
* 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: | * 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) | first install the prerequisites (needed only for Miniconda) | ||
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python setup.py install | python setup.py install | ||
* It is possible to install also Yambo (up to v5.0.4) and Quantum- | == Advanced Conda (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: | 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 | ||
Revision as of 12:04, 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.
Basic Conda
- 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 Conda (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