From e6cda3ebac6b82178437691cb2661bfa38f28723 Mon Sep 17 00:00:00 2001 From: Qiming Sun Date: Fri, 14 Nov 2025 16:26:04 -0800 Subject: [PATCH 1/2] Update install instruction about the conda channels --- source/user/install.md | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/source/user/install.md b/source/user/install.md index 37f2de56..7e642018 100644 --- a/source/user/install.md +++ b/source/user/install.md @@ -113,13 +113,13 @@ If you have a [Conda](https://conda.io/docs/) (or package can be installed from the Conda cloud (for Linux and macOS systems), ```bash -conda install -c pyscf -c conda-forge pyscf +conda install -c conda-forge pyscf ``` To prevent potential conflict problems, it is recommended to enable the conda-forge channel in the ``.condarc``, or create an environment enabling conda-forge like ```bash -conda create -n pyscf-env -c conda-forge -c pyscf python=3.9 pyscf +conda create -n pyscf-env -c conda-forge python=3.9 pyscf conda activate pyscf-env ``` From 6ca5979e9f5808b876aa54331ac8b262f04f426b Mon Sep 17 00:00:00 2001 From: Qiming Sun Date: Fri, 14 Nov 2025 16:45:15 -0800 Subject: [PATCH 2/2] Improve conda install instruction --- source/user/install.md | 22 +++++++++++++++------- 1 file changed, 15 insertions(+), 7 deletions(-) diff --git a/source/user/install.md b/source/user/install.md index 7e642018..8ecac3d2 100644 --- a/source/user/install.md +++ b/source/user/install.md @@ -108,21 +108,29 @@ See [CMake options](#cmake-options) for details about CMake configuration. ## Install with conda -If you have a [Conda](https://conda.io/docs/) (or -[Anaconda](https://www.continuum.io/downloads) environment, PySCF -package can be installed from the Conda cloud (for Linux and macOS -systems), +If you use [Conda](https://conda.io/docs/) (or +[Anaconda](https://www.continuum.io/downloads), PySCF can be installed from the +conda-forge channel on Linux and MacOS ```bash conda install -c conda-forge pyscf ``` -To prevent potential conflict problems, it is recommended to enable the conda-forge channel in the ``.condarc``, -or create an environment enabling conda-forge like +To avoid potential conflict problems, it is recommended to create a dedicated +environment that uses conda-forge ```bash -conda create -n pyscf-env -c conda-forge python=3.9 pyscf +conda create -n pyscf-env -c conda-forge python=3.12 pyscf conda activate pyscf-env ``` +The conda-forge build of PySCF is available for various platforms, including +Apple Silicon and other ARM64 systems. These builds are linked against OpenBLAS, +which may be less efficient than the MKL library on x86 hardware. If you are +using an x86 CPU and prefer MKL for BLAS functions, an alternative release is +available from the pyscf channel +```bash +conda install -c pyscf pyscf +``` +