Before installation

Install Compilers in Single computing nodes (desktop/laptop)

equilipy requires a Fortran compiler in the local environment. To install gfortran using conda, for Linux:

conda install -c conda-forge gfortran_linux-64

for MacOS:

conda install -c conda-forge gfortran_osx-64

for Windows:

conda install -c conda-forge fortran-compiler

Alternatively, gfortran can be install for Ubuntu and Debian,

sudo apt-get update
sudo apt-get upgrade
sudo apt-get install gfortran 
sudo apt-get install libopenmpi-dev

for MacOS,

brew install gcc open-mpi

To install gfortran on Windows,

  1. Download the latest MinGW-w64 and unzip.
  2. Copy the unzipped folder to C-drive and rename the folder/directory as mingw in C-drive C:\mingw\
  3. Click the Windows button and type “environment variables” to access Edit the system environment variables.
  4. Click the Environment Variables at the bottom right corner
  5. Click Path in System variables dialog to display Edit environment variable window
  6. Click New and add C:\mingw\bin to the path

equilipy also requires Python version 3.9 and above. The Fortran backend needs to be compiled through the f2py module in numpy which requires meson and ninja. The wheel library is used for packaging. These can both be installed through pip.

Install Compilers in Multiple computing nodes (HPC) on Linux

equilipy uses mpi4py to interface with MPI tools. To install OpenMPI, mpi4py, and gfortran without using sudo privilage, we recommand install gfortran, OpenMPI, and mpi4py using conda:

conda install -c conda-forge gfortran_linux-64 openmpi mpi4py

Alternatively, users with sudo privilage may install without conda: for Debian-based (Debian, Ubuntu, Mint, etc..)

sudo apt-get install gfortran 
sudo apt-get install libopenmpi-dev

for CentOS (Red Hat Enterprise Linux, CentOS,Fedora, openSUSE),

sudo yum install gcc-gfortran 
sudo yum install openmpi openmpi-devel

for Fedora and Red Hat Enterprise Linux

sudo dnf install gcc-fortran
sudo dnf install openmpi openmpi-devel

Depenancy to Polars

equilipy uses polars dataframe for fast data processing. To process excel data, polars requires fastexcel as an optional dependancy. Install fastexcel via

pip install fastexcel

Additionally, if you are using large dataset (> 4billion), install

pip install polars-u64-idx

If you are using old CPUs, install

pip install polars-lts-cpu

For details, check out polars dependencies.