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@sunqm sunqm commented Nov 15, 2025

Install instructions for conda regarding to the issue pyscf/pyscf#3039

@jeanwsr
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jeanwsr commented Nov 15, 2025

If I try conda install pyscf -c pyscf, it does install mkl from defaults channel, but it also has blas pointed to pkgs/main/linux-64::blas-1.0-openblas, as follows

The following NEW packages will be INSTALLED:

  blas               pkgs/main/linux-64::blas-1.0-openblas 
  c-ares             pkgs/main/linux-64::c-ares-1.34.5-hef5626c_0 
  gettext            pkgs/main/linux-64::gettext-0.21.0-hedfda30_2 
  h5py               pkgs/main/linux-64::h5py-3.14.0-py311he0d80d8_0 
  hdf5               pkgs/main/linux-64::hdf5-1.14.5-h2b7332f_2 
  icu                pkgs/main/linux-64::icu-73.1-h6a678d5_0 
  intel-openmp       pkgs/main/linux-64::intel-openmp-2025.0.0-h06a4308_1171 
  jansson            pkgs/main/linux-64::jansson-2.14-h5eee18b_1 
  libcurl            pkgs/main/linux-64::libcurl-8.16.0-heebcbe5_0 
  libev              pkgs/main/linux-64::libev-4.33-h7f8727e_1 
  libgfortran        pkgs/main/linux-64::libgfortran-15.2.0-h166f726_7 
  libgfortran-ng     pkgs/main/linux-64::libgfortran-ng-15.2.0-h166f726_7 
  libgfortran5       pkgs/main/linux-64::libgfortran5-15.2.0-hc633d37_7 
  libiconv           pkgs/main/linux-64::libiconv-1.16-h5eee18b_3 
  libidn2            pkgs/main/linux-64::libidn2-2.3.8-hf80d704_0 
  libnghttp2         pkgs/main/linux-64::libnghttp2-1.67.1-h697f920_0 
  libopenblas        pkgs/main/linux-64::libopenblas-0.3.30-h46f56fc_2 
  libssh2            pkgs/main/linux-64::libssh2-1.11.1-h251f7ec_0 
  libunistring       pkgs/main/linux-64::libunistring-1.3-hb25bd0a_0 
  libxml2            pkgs/main/linux-64::libxml2-2.13.9-h2c43086_0 
  lz4-c              pkgs/main/linux-64::lz4-c-1.9.4-h6a678d5_1 
  mkl                pkgs/main/linux-64::mkl-2025.0.0-hacee8c2_941 
  mpi                pkgs/main/linux-64::mpi-1.0-mpich 
  mpi4py             pkgs/main/linux-64::mpi4py-4.0.3-py311hb6b6513_0 
  mpich              pkgs/main/linux-64::mpich-4.1.1-hbae89fd_0 
  numpy              pkgs/main/linux-64::numpy-2.3.4-py311h816806e_1 
  numpy-base         pkgs/main/linux-64::numpy-base-2.3.4-py311h7203c5b_1 
  pyscf              pyscf/linux-64::pyscf-2.8.0-py311h6578b86_0 
  scipy              pkgs/main/linux-64::scipy-1.16.3-py311he2bc341_0 
  tbb                pkgs/main/linux-64::tbb-2022.0.0-hdb19cb5_0 
  tbb-devel          pkgs/main/linux-64::tbb-devel-2022.0.0-hdb19cb5_0 
  zstd               pkgs/main/linux-64::zstd-1.5.7-h11fc155_0

I'm not sure whether this is a problem. Probably the reason is that numpy is depending on openblas, based on my conda's solve, although it can also work with mkl when specifying blas=*=*mkl.

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