Unverified Commit 18e6e425 authored by markuskowa's avatar markuskowa Committed by GitHub
Browse files

Merge pull request #249541 from sheepforce/pyscf 

pyscf: 2.2.0 -> 2.3.0
parents 83739917 8660fdf5

pkgs/development/python-modules/pyscf/default.nix

+6 −2
Original line number Diff line number Diff line
@@ -16,13 +16,13 @@ 


buildPythonPackage rec {

  pname = "pyscf";

  version = "2.2.0";

  version = "2.3.0";



  src = fetchFromGitHub {

    owner = "pyscf";

    repo = pname;

    rev = "v${version}";

    hash = "sha256-3ylFz5j176hBQLklLmVKltE8whynzojsoBEWjEL2M14=";

    hash = "sha256-x693NB0oc9X7SuDZlV3VKOmgnIgKA39O9yswDM0outk=";

  };



  # setup.py calls Cmake and passes the arguments in CMAKE_CONFIGURE_ARGS to cmake.
@@ -81,6 +81,10 @@ buildPythonPackage rec { 
      -e libxc_cam_beta_bug \

      -e test_finite_diff_rks_eph \

      -e test_finite_diff_uks_eph \

      -e test_finite_diff_roks_grad \

      -e test_finite_diff_df_roks_grad \

      -e test_frac_particles \

      -e test_nosymm_sa4_newton \

      -e test_pipek \

      -e test_n3_cis_ewald \

      -e test_veff \