diff --git a/science/py-pyscf/Makefile b/science/py-pyscf/Makefile
index 041b6ff8d54e..0a8898515005 100644
--- a/science/py-pyscf/Makefile
+++ b/science/py-pyscf/Makefile
@@ -1,43 +1,42 @@
 PORTNAME=	pyscf
 DISTVERSIONPREFIX=	v
-DISTVERSION=	2.0.1
-PORTREVISION=	1
+DISTVERSION=	2.1.0
 CATEGORIES=	science python
 PKGNAMEPREFIX=	${PYTHON_PKGNAMEPREFIX}
 
-PATCH_SITES=	https://github.com/${GH_ACCOUNT}/${GH_PROJECT}/commit/
-PATCHFILES=	6fece0e44feef43dcb879f3c2e6a2d84a26d518f.patch:-p1 # https://github.com/pyscf/pyscf/pull/1145: Update to libcint v5.0
-
 MAINTAINER=	yuri@FreeBSD.org
 COMMENT=	Python module for quantum chemistry
 
 LICENSE=	BSD2CLAUSE
 LICENSE_FILE=	${WRKSRC}/LICENSE
 
 PY_DEPENDS=	${PYNUMPY} \
 		${PYTHON_PKGNAMEPREFIX}scipy>0:science/py-scipy@${PY_FLAVOR} \
-		${PYTHON_PKGNAMEPREFIX}h5py>0:science/py-h5py@${PY_FLAVOR}
+		${PYTHON_PKGNAMEPREFIX}h5py>=2.7:science/py-h5py@${PY_FLAVOR}
 BUILD_DEPENDS=	${PY_DEPENDS} \
 		cmake:devel/cmake \
 		gmake:devel/gmake
 LIB_DEPENDS=	libcint.so:science/libcint \
 		libxc.so:science/libxc \
 		libxcfun.so:science/xcfun
 RUN_DEPENDS=	${PY_DEPENDS}
 
 USES=		fortran blaslapack:openblas compiler:c++11-lang python
-USE_PYTHON=	distutils autoplist
+USE_PYTHON=	distutils autoplist pytest
 USE_GITHUB=	yes
 
 POST_PLIST=	fix-plist
 
+TEST_ENV=	${MAKE_ENV} PYTHONPATH=${STAGEDIR}${PYTHONPREFIX_SITELIBDIR}
+
 post-install:
 	@${STRIP_CMD} ${STAGEDIR}${PYTHON_SITELIBDIR}/pyscf/lib/lib*.so
 
 fix-plist:
 	@${REINPLACE_CMD} -e 's|.*pyscf_lib_placeholder.so$$||' ${TMPPLIST}
 
-do-test: install
-	@${PYTHON_CMD} ${FILESDIR}/test.py
+post-test:
+	@${ECHO} "==> simple test ..."
+	@${SETENV} ${TEST_ENV} ${PYTHON_CMD} ${FILESDIR}/test.py
 
 .include <bsd.port.mk>
diff --git a/science/py-pyscf/distinfo b/science/py-pyscf/distinfo
index e58ab3112c2b..567ada652865 100644
--- a/science/py-pyscf/distinfo
+++ b/science/py-pyscf/distinfo
@@ -1,5 +1,3 @@
-TIMESTAMP = 1642041457
-SHA256 (pyscf-pyscf-v2.0.1_GH0.tar.gz) = 6a152860787351aae52dc1ef2399bd9564fa314dca070312cfc0f2c3fc7412cf
-SIZE (pyscf-pyscf-v2.0.1_GH0.tar.gz) = 9641485
-SHA256 (6fece0e44feef43dcb879f3c2e6a2d84a26d518f.patch) = 7bb8731643efeaa2341ad6ffce6d44930a762fe34d1cdff5edbd66a5b49ed56c
-SIZE (6fece0e44feef43dcb879f3c2e6a2d84a26d518f.patch) = 6050
+TIMESTAMP = 1662267235
+SHA256 (pyscf-pyscf-v2.1.0_GH0.tar.gz) = 820da1564047de3097ec2f964a4c2168535a8048c084f211b8db1feb0c1665af
+SIZE (pyscf-pyscf-v2.1.0_GH0.tar.gz) = 10896918