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ecalj Install ​

1. Install fortran compilars and some tools ​

We need following tools to generate fortran binaries. ecalj made from source codes at ecalj/SRC/main/*.f90 and ecalj/SRC/subroutines/*.f90.

  • git (Tto download the ecalj. It is convenient to upgrade your code)
  • Fortran compiler (we can choose gfortran, ifort, or nvfortran)
  • Math library (blas, lapack, fft). We can usually use intel-mkl.
  • MPI library (open mpi works for ubuntu24 )
  • cmake, make, bash, gnuplot

We can use apt to install them when ubuntu. Similar in other systems, or your system already have.

I use following versions for thinkpad T14: ubuntu 24.04
openmpi-bin/noble,now 4.1.6-7ubuntu2 amd64
openmpi-common/noble,noble,now 4.1.6-7ubuntu2 all
cmake/noble,now 3.28.3-1build7 amd64
make/noble,now 4.3-4.1build2 amd64
gfortran/noble,now 4:13.2.0-7ubuntu1 amd64
intel-mkl/noble,now 2020.4.304-4 amd64

2. Install python and required tools using mise ​

TIP

For the case the default version of Python is outdated (python >3.9 needed). We will prepare the latest Python in your ./local. The mise is a package management software. We can use anaconda instead. Or you can install tools at the following step 4.

  1. Add the following settings to ~/.bashrc for the automatic installation and activation of mise:
bash
export PATH="$HOME/.local/bin:$PATH"
type mise > /dev/null 2>&1 || curl https://mise.run | sh
eval "$(~/.local/bin/mise activate bash)"
  1. Update ~/.bashrc to install mise:
bash
source ~/.bashrc
  1. Install python using mise:
bash
mise use python@latest -g
  1. Install the required python libraries:
bash
pip install numpy pandas seekpath spglib pymatgen mp-api scipy plotly

3. Install and InstallTest ​

For ohtaka and kugui in ISSP, skip here and see here

We recommend you to check ecalj/InstallAll at first. InstallAll writes files to your $HOME/bin. Add $HOME/bin to your path. (The install directory is BINDIR = os.path.join(HOME, 'bin'). to BINDIR = os.path.join(HOME, 'bin2'), for example, to change install directory).

Run the following command at ecalj/

bash
FC=ifort ./InstallAll [Options]
(We can use gfortran or nvfortran instead of ifort)

It performs compile and link followed by the install test at ecalj/SRC/TestInstall/. (testecalj.py is the script for test) If succeeded, we see 'OK! All PASSED!' at the end of tests. The compile and install test may take 5~10 minutes (usually laptop is faster).

Following options are valid Options:

  • -np [value]: default: 8 specify the number of MPI parallelization in test calculation
  • --clean default: none delete the cache files before compiling
  • --gpu default: none compile the GPU and GPU-MP version

補足 ​