Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Compilers and libraries from conda instead of module load #318

Merged
merged 9 commits into from
Aug 13, 2022

Conversation

YuuuXie
Copy link
Collaborator

@YuuuXie YuuuXie commented Aug 12, 2022

This PR allows to installing flare without loading any modules, thus avoid the case where users have different module version on different clusters that might cause various compatibility issues.

Three small changes are made in this PR:

  • Add python 3.8 to the cmake file
  • Add Conda's include folder into the search directories in cmake, such that the header files (e.g. mkl.h) installed by conda can be found.
  • Increase numpy version upper bound to 1.22 (1.23 has compatibility issue with numba)

The compiler tools and libraries required by the flare c++ code are installed by conda, instead of loading from modules. The new installation recipe is as below:

  1. Create a new conda env with python<=3.8
conda create --name flare python=3.8
conda activate flare
  1. Install compilers and libraries

    • Option 1: If you want to install flare with mkl
    conda install -y gcc gxx cmake mkl-devel mkl-service openmp -c conda-forge
    • Option 2: If you want to install flare with openblas + lapacke
    conda install -y gcc gxx cmake openmp liblapacke openblas -c conda-forge
  2. Install flare

git clone -b development https://github.com/mir-group/flare.git
cd flare
pip install .

@YuuuXie YuuuXie merged commit 41eb63b into development Aug 13, 2022
@YuuuXie YuuuXie deleted the install/yu branch August 29, 2022 19:33
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
None yet
Projects
None yet
Development

Successfully merging this pull request may close these issues.

2 participants