From 11cccff38ae971a78b205c2276283b7ccbcc1d0e Mon Sep 17 00:00:00 2001 From: Sophia Wen Date: Wed, 2 Sep 2026 12:30:19 -0400 Subject: [PATCH] README: add a quick conda setup for CPU tests Installing from PyPI compiles the extension locally, so an MPI and a BLAS have to be present already; the section did not say how to get them. A conda-forge environment supplies both, plus the Python build tools and pyscf, inside the environment, so nothing is installed system-wide: conda create -n sbd python=3.12 pybind11 numpy setuptools wheel pyscf pip \ mpi4py openmpi openblas -c conda-forge conda activate sbd pip install sbd-eigensolver openmpi is named explicitly because that is what this path is tested against; conda-forge's mpich is not interchangeable here. Intended for a quick CPU test: conda-forge's MPI is not built with CUDA support, so GPU backends still need a source install. Also links Miniforge. --- README.md | 13 +++++++++++-- 1 file changed, 11 insertions(+), 2 deletions(-) diff --git a/README.md b/README.md index afaabeb..ec86a35 100644 --- a/README.md +++ b/README.md @@ -33,12 +33,21 @@ the local MPI and BLAS, so an MPI toolchain (`mpicc` on `PATH`, or ### Install from PyPI +**For a quick CPU test**, a conda environment is the easiest way to satisfy that: +it supplies every dependency — MPI, BLAS and the Python build tools — inside the +environment, so nothing has to be installed system-wide and nothing on the host +is touched. Any conda works; [Miniforge](https://github.com/conda-forge/miniforge) +is a small one that defaults to conda-forge. + ```bash +conda create -n sbd python=3.12 pybind11 numpy setuptools wheel pyscf pip \ + mpi4py openmpi openblas -c conda-forge +conda activate sbd pip install sbd-eigensolver ``` -The published source distribution (sdist) bundles the sbd header -files, so this needs no git checkout and no submodule step. +The published source distribution (sdist) bundles the sbd header files, so this +needs no git checkout and no submodule step. ### Install from git checkout