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Merge pull request #249541 from sheepforce/pyscf

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pyscf: 2.2.0 -> 2.3.0
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markuskowa 2023-08-17 12:53:41 +02:00 committed by GitHub
commit 18e6e425b0
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1 changed files with 6 additions and 2 deletions
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8
pkgs/development/python-modules/pyscf/default.nix
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@ -16,13 +16,13 @@
buildPythonPackage rec { buildPythonPackage rec {
pname = "pyscf"; pname = "pyscf";
version = "2.2.0"; version = "2.3.0";
src = fetchFromGitHub { src = fetchFromGitHub {
owner = "pyscf"; owner = "pyscf";
repo = pname; repo = pname;
rev = "v${version}"; rev = "v${version}";
hash = "sha256-3ylFz5j176hBQLklLmVKltE8whynzojsoBEWjEL2M14="; hash = "sha256-x693NB0oc9X7SuDZlV3VKOmgnIgKA39O9yswDM0outk=";
}; };
# setup.py calls Cmake and passes the arguments in CMAKE_CONFIGURE_ARGS to cmake. # 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 libxc_cam_beta_bug \
-e test_finite_diff_rks_eph \ -e test_finite_diff_rks_eph \
-e test_finite_diff_uks_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_pipek \
-e test_n3_cis_ewald \ -e test_n3_cis_ewald \
-e test_veff \ -e test_veff \