diff --git a/science/libxc/Makefile b/science/libxc/Makefile
index 4221ddb8ba8f..c24f1481fbab 100644
--- a/science/libxc/Makefile
+++ b/science/libxc/Makefile
@@ -1,20 +1,25 @@
 PORTNAME=	libxc
-DISTVERSION=	5.2.3
-PORTREVISION=	1
+DISTVERSION=	6.0.0
 CATEGORIES=	science
 MASTER_SITES=	https://www.tddft.org/programs/${PORTNAME}/down/${DISTVERSION}/
 
 MAINTAINER=	jmd@FreeBSD.org
 COMMENT=	Library of exchange-correlation functionals for DFT
 WWW=		https://www.tddft.org/programs/libxc/
 
-LICENSE=	LGPL3+
+LICENSE=	MPL20
 LICENSE_FILE=	${WRKSRC}/COPYING
 
-USES=		cmake:testing fortran
+USES=		cmake:testing fortran python
 USE_LDCONFIG=	yes
+TEST_DEPENDS=	bash:shells/bash
 
-CMAKE_ON=	BUILD_SHARED_LIBS ENABLE_FORTRAN
+CMAKE_ON=	BUILD_SHARED_LIBS ENABLE_FORTRAN ENABLE_PYTHON
 CMAKE_OFF=	BUILD_TESTING
 
+pre-configure:
+	${REINPLACE_CMD} -e 's|$${CMAKE_INSTALL_LIBDIR}/pylibxc$$|${PYTHONPREFIX_SITELIBDIR}/pylibxc|'	\
+		-e 's|$${CMAKE_INSTALL_PREFIX}/$${CMAKE_INSTALL_LIBDIR}/pylibxc/|${STAGEDIR}${PYTHONPREFIX_SITELIBDIR}/pylibxc/|'\
+		${WRKSRC}/CMakeLists.txt
+
 .include <bsd.port.mk>
diff --git a/science/libxc/distinfo b/science/libxc/distinfo
index 4b0a38f3c720..c20a0d21c422 100644
--- a/science/libxc/distinfo
+++ b/science/libxc/distinfo
@@ -1,3 +1,3 @@
-TIMESTAMP = 1653368771
-SHA256 (libxc-5.2.3.tar.gz) = 7b7a96d8eeb472c7b8cca7ac38eae27e0a8113ef44dae5359b0eb12592b4bcf2
-SIZE (libxc-5.2.3.tar.gz) = 45810705
+TIMESTAMP = 1666539454
+SHA256 (libxc-6.0.0.tar.gz) = c2ca205a762200dfba2e6c9e8ca2061aaddc6b7cf42048859fe717a7aa07de7c
+SIZE (libxc-6.0.0.tar.gz) = 62940412
diff --git a/science/libxc/pkg-descr b/science/libxc/pkg-descr
index af883071185e..de279825bf19 100644
--- a/science/libxc/pkg-descr
+++ b/science/libxc/pkg-descr
@@ -1,7 +1,9 @@
 Libxc is library of exchange-correlation functionals for density-functional
 theory. The aim is to provide a portable, well tested and reliable set of
 exchange and correlation functionals that can be used by all the ETSF codes
 and also other codes.
 
 In libxc you can find different types of functionals: LDA, GGA, hybrids,
 and mGGA (experimental).
+
+See also: <https://gitlab.com/libxc/libxc>.
diff --git a/science/libxc/pkg-plist b/science/libxc/pkg-plist
index f7f659ad4fce..45cc2260d2a1 100644
--- a/science/libxc/pkg-plist
+++ b/science/libxc/pkg-plist
@@ -1,23 +1,31 @@
 bin/xc-info
 include/xc.h
 include/xc_f03_lib_m.mod
 include/xc_f90_lib_m.mod
 include/xc_funcs.h
 include/xc_funcs_removed.h
 include/xc_funcs_worker.h
 include/xc_version.h
+lib/cmake/Libxc/LibxcConfig.cmake
+lib/cmake/Libxc/LibxcConfigVersion.cmake
+lib/cmake/Libxc/LibxcTargets-C-%%CMAKE_BUILD_TYPE%%.cmake
+lib/cmake/Libxc/LibxcTargets-C.cmake
+lib/cmake/Libxc/LibxcTargets-Fortran-%%CMAKE_BUILD_TYPE%%.cmake
+lib/cmake/Libxc/LibxcTargets-Fortran.cmake
 lib/libxc.so
-lib/libxc.so.9
+lib/libxc.so.12
 lib/libxcf03.so
-lib/libxcf03.so.9
+lib/libxcf03.so.12
 lib/libxcf90.so
-lib/libxcf90.so.9
+lib/libxcf90.so.12
+%%PYTHON_SITELIBDIR%%/pylibxc/__init__.py
+%%PYTHON_SITELIBDIR%%/pylibxc/core.py
+%%PYTHON_SITELIBDIR%%/pylibxc/flags.py
+%%PYTHON_SITELIBDIR%%/pylibxc/functional.py
+%%PYTHON_SITELIBDIR%%/pylibxc/libxc.so
+%%PYTHON_SITELIBDIR%%/pylibxc/structs.py
+%%PYTHON_SITELIBDIR%%/pylibxc/util.py
+%%PYTHON_SITELIBDIR%%/pylibxc/version.py
 libdata/pkgconfig/libxc.pc
 libdata/pkgconfig/libxcf03.pc
 libdata/pkgconfig/libxcf90.pc
-share/cmake/Libxc/LibxcConfig.cmake
-share/cmake/Libxc/LibxcConfigVersion.cmake
-share/cmake/Libxc/LibxcTargets-C-%%CMAKE_BUILD_TYPE%%.cmake
-share/cmake/Libxc/LibxcTargets-C.cmake
-share/cmake/Libxc/LibxcTargets-Fortran-%%CMAKE_BUILD_TYPE%%.cmake
-share/cmake/Libxc/LibxcTargets-Fortran.cmake