python311Packages.pyscf 0 -> 1
attrpath: python311Packages.pyscf
Checking auto update branch...
[version] 
[version] skipping because derivation has updateScript
[rustCrateVersion] 
[rustCrateVersion] No cargoSha256 or cargoHash found
[golangModuleVersion] 
[golangModuleVersion] Not a buildGoModule package with vendorSha256 or vendorHash
[npmDepsVersion] 
[npmDepsVersion] No npmDepsHash
[updateScript] 
[updateScript] Success
[updateScript] this derivation will be built:
  /nix/store/gwkbxjw3hy1v6hb88wc3qcsx25sh80v8-packages.json.drv
building '/nix/store/gwkbxjw3hy1v6hb88wc3qcsx25sh80v8-packages.json.drv'...

Going to be running update for following packages:
 - python3.11-pyscf-2.4.0

Press Enter key to continue...
Running update for:
 - python3.11-pyscf-2.4.0: UPDATING ...
 - python3.11-pyscf-2.4.0: DONE.

Packages updated!

Diff after rewrites:
diff --git a/pkgs/development/python-modules/pyscf/default.nix b/pkgs/development/python-modules/pyscf/default.nix
index 779af5e7f4f8..7b60a47c44c3 100644
--- a/pkgs/development/python-modules/pyscf/default.nix
+++ b/pkgs/development/python-modules/pyscf/default.nix
@@ -15,14 +15,14 @@
 
 buildPythonPackage rec {
   pname = "pyscf";
-  version = "2.4.0";
+  version = "2.5.0";
   format = "setuptools";
 
   src = fetchFromGitHub {
     owner = "pyscf";
     repo = pname;
-    rev = "v${version}";
-    hash = "sha256-+dZsXiLqqyRWr1eOEVSHZ1KMM760hrDaT07ylZUcGmo=";
+    rev = "refs/tags/v${version}";
+    hash = "sha256-UCchzoYsqeIGViewPf4KedmhYktXLmp5Me4lzb1i8p0=";
   };
 
   # setup.py calls Cmake and passes the arguments in CMAKE_CONFIGURE_ARGS to cmake.

No auto update branch exists
Old version 2.4.0" not present in staging derivation file with contents: { buildPythonPackage
, lib
, fetchFromGitHub
, cmake
, blas
, libcint
, libxc
, xcfun
, cppe
, h5py
, numpy
, scipy
, pytestCheckHook
}:

buildPythonPackage rec {
  pname = "pyscf";
  version = "2.5.0";
  format = "setuptools";

  src = fetchFromGitHub {
    owner = "pyscf";
    repo = pname;
    rev = "refs/tags/v${version}";
    hash = "sha256-UCchzoYsqeIGViewPf4KedmhYktXLmp5Me4lzb1i8p0=";
  };

  # setup.py calls Cmake and passes the arguments in CMAKE_CONFIGURE_ARGS to cmake.
  nativeBuildInputs = [ cmake ];
  dontUseCmakeConfigure = true;
  preConfigure = ''
    export CMAKE_CONFIGURE_ARGS="-DBUILD_LIBCINT=0 -DBUILD_LIBXC=0 -DBUILD_XCFUN=0"
    PYSCF_INC_DIR="${libcint}:${libxc}:${xcfun}";
  '';

  buildInputs = [
    blas
    libcint
    libxc
    xcfun
  ];

  propagatedBuildInputs = [
    cppe
    h5py
    numpy
    scipy
  ];

  nativeCheckInputs = [ pytestCheckHook ];
  pythonImportsCheck = [ "pyscf" ];
  preCheck = ''
    # Set config used by tests to ensure reproducibility
    echo 'pbc_tools_pbc_fft_engine = "NUMPY"' > pyscf/pyscf_config.py
    export OMP_NUM_THREADS=1
    ulimit -s 20000
    export PYSCF_CONFIG_FILE=$(pwd)/pyscf/pyscf_config.py
  '';

  # Numerically slightly off tests
  disabledTests = [
    "test_tdhf_singlet"
    "test_ab_hf"
    "test_ea"
    "test_bz"
    "h2o_vdz"
    "test_mc2step_4o4e"
    "test_ks_noimport"
    "test_jk_hermi0"
    "test_j_kpts"
    "test_k_kpts"
    "test_lda"
    "high_cost"
    "skip"
    "call_in_background"
    "libxc_cam_beta_bug"
    "test_finite_diff_rks_eph"
    "test_finite_diff_uks_eph"
    "test_finite_diff_roks_grad"
    "test_finite_diff_df_roks_grad"
    "test_frac_particles"
    "test_nosymm_sa4_newton"
    "test_pipek"
    "test_n3_cis_ewald"
    "test_veff"
    "test_collinear_kgks_gga"
  ];

  pytestFlagsArray = [
    "--ignore=pyscf/pbc/tdscf"
    "--ignore=pyscf/pbc/gw"
    "--ignore-glob=*_slow.*py"
    "--ignore-glob=*_kproxy_.*py"
    "--ignore-glob=test_proxy.py"
  ];

  meta = with lib; {
    description = "Python-based simulations of chemistry framework";
    homepage = "https://github.com/pyscf/pyscf";
    license = licenses.asl20;
    platforms = [ "x86_64-linux" "x86_64-darwin" ];
    maintainers = [ maintainers.sheepforce ];
  };
}