|
|
|
@ -16,13 +16,13 @@ |
|
|
|
|
|
|
|
|
|
buildPythonPackage rec { |
|
|
|
|
pname = "pyscf"; |
|
|
|
|
version = "2.0.1"; |
|
|
|
|
version = "2.1.1"; |
|
|
|
|
|
|
|
|
|
src = fetchFromGitHub { |
|
|
|
|
owner = "pyscf"; |
|
|
|
|
repo = pname; |
|
|
|
|
rev = "v${version}"; |
|
|
|
|
sha256 = "sha256-nwnhaqSn/9WHBjUPaEabK4x23fJ83WwEYvz6aCcvsDw="; |
|
|
|
|
hash = "sha256-KMxwyAK00Zc0i76zWTMznfXQCVCt+4HOH8SlwuOCORk="; |
|
|
|
|
}; |
|
|
|
|
|
|
|
|
|
# setup.py calls Cmake and passes the arguments in CMAKE_CONFIGURE_ARGS to cmake. |
|
|
|
@ -74,6 +74,7 @@ buildPythonPackage rec { |
|
|
|
|
-e test_jk_hermi0 \ |
|
|
|
|
-e test_j_kpts \ |
|
|
|
|
-e test_k_kpts \ |
|
|
|
|
-e test_lda \ |
|
|
|
|
-e high_cost \ |
|
|
|
|
-e skip \ |
|
|
|
|
-e call_in_background \ |
|
|
|
|