diff --git a/science/py-qcengine/Makefile b/science/py-qcengine/Makefile
index 3a58c0475f98..83fc44f7d601 100644
--- a/science/py-qcengine/Makefile
+++ b/science/py-qcengine/Makefile
@@ -1,24 +1,33 @@
 PORTNAME=	qcengine
-DISTVERSION=	0.19.0
+DISTVERSION=	0.20.1
 CATEGORIES=	science python # chemistry
 MASTER_SITES=	CHEESESHOP
 PKGNAMEPREFIX=	${PYTHON_PKGNAMEPREFIX}
 
 MAINTAINER=	yuri@FreeBSD.org
 COMMENT=	Quantum chemistry program executor and IO standardizer (QCSchema)
 
 LICENSE=	BSD3CLAUSE
 LICENSE_FILE=	${WRKSRC}/LICENSE
 
 RUN_DEPENDS=	${PYTHON_PKGNAMEPREFIX}py-cpuinfo>0:sysutils/py-py-cpuinfo@${PY_FLAVOR} \
 		${PYTHON_PKGNAMEPREFIX}psutil>0:sysutils/py-psutil@${PY_FLAVOR} \
-		${PYTHON_PKGNAMEPREFIX}pydantic>=1.0.0:devel/py-pydantic@${PY_FLAVOR} \
-		${PYTHON_PKGNAMEPREFIX}qcelemental>=0.19.0:science/py-qcelemental@${PY_FLAVOR} \
+		${PYTHON_PKGNAMEPREFIX}pydantic>=1.8.2:devel/py-pydantic@${PY_FLAVOR} \
+		${PYTHON_PKGNAMEPREFIX}qcelemental>=0.23.0:science/py-qcelemental@${PY_FLAVOR} \
 		${PYTHON_PKGNAMEPREFIX}yaml>0:devel/py-yaml@${PY_FLAVOR}
+TEST_DEPENDS=	${PYTHON_PKGNAMEPREFIX}pytest>0:devel/py-pytest@${PY_FLAVOR} \
+		nwchem:science/nwchem \
+		rdkit>0:science/rdkit \
+		${PYTHON_PKGNAMEPREFIX}pyberny>0:science/py-pyberny@${PY_FLAVOR} \
+		${PYTHON_PKGNAMEPREFIX}geometric>0:science/py-geometric@${PY_FLAVOR}
+		# last dependencies above are for specific quantum chemistry packages to test with TODO torchani,mopac,openmm,psi4,torsiondrive,mdi
 
 USES=		python:3.6+
 USE_PYTHON=	distutils concurrent autoplist
 
 NO_ARCH=	yes
 
+do-test:
+	@cd ${WRKSRC} && pytest -rs --pyargs qcengine
+
 .include <bsd.port.mk>
diff --git a/science/py-qcengine/distinfo b/science/py-qcengine/distinfo
index de857761237e..8d3c05e028ec 100644
--- a/science/py-qcengine/distinfo
+++ b/science/py-qcengine/distinfo
@@ -1,3 +1,3 @@
-TIMESTAMP = 1621266748
-SHA256 (qcengine-0.19.0.tar.gz) = 32c29edd82dbacdcfa3b334f3b5672115d960c733c7a055b8fac86011dc8e953
-SIZE (qcengine-0.19.0.tar.gz) = 207270
+TIMESTAMP = 1634424002
+SHA256 (qcengine-0.20.1.tar.gz) = 859c44edbd1b3b1fc1f0acf8720042ef0576dce8a4471c2b759e1443c1bfca18
+SIZE (qcengine-0.20.1.tar.gz) = 255160