diff --git a/science/mctc-lib/Makefile b/science/mctc-lib/Makefile
index a776e8418ff4..882279cb0e33 100644
--- a/science/mctc-lib/Makefile
+++ b/science/mctc-lib/Makefile
@@ -1,26 +1,32 @@
 PORTNAME=	mctc-lib
 DISTVERSIONPREFIX=	v
-DISTVERSION=	0.4.0
+DISTVERSION=	0.5.0
 CATEGORIES=	science # chemistry
 
 MAINTAINER=	yuri@FreeBSD.org
 COMMENT=	Computation tool chain library to work with molecular structure data
-WWW=		https://grimme-lab.github.io/mctc-lib/
+WWW=		https://grimme-lab.github.io/mctc-lib/ \
+		https://github.com/grimme-lab/mctc-lib/
 
 LICENSE=	APACHE20
 LICENSE_FILE=	${WRKSRC}/LICENSE
 
 USES=		cmake:testing fortran
 USE_LDCONFIG=	yes
 
 USE_GITHUB=	yes
 GH_ACCOUNT=	grimme-lab
 
 CMAKE_ON=	BUILD_SHARED_LIBS
 
+TESTING_UNSAFE=	yes
+
 post-patch: # same as https://github.com/grimme-lab/mctc-lib/pull/55
-	@${REINPLACE_CMD} -e 's|$${CMAKE_Fortran_COMPILER_ID}-$${CMAKE_Fortran_COMPILER_VERSION}||' ${WRKSRC}/config/CMakeLists.txt
+	@${REINPLACE_CMD} -e 's|$${CMAKE_Fortran_COMPILER_ID}-$${CMAKE_Fortran_COMPILER_VERSION}||' \
+		${WRKSRC}/config/CMakeLists.txt
 
-# tests as of 0.4.0: 100% tests passed, 0 tests failed out of 28
+# tests as of 0.5.0: 97% tests passed, 1 tests failed out of 32
+# The following tests FAILED:
+#          4 - mctc-lib/ncoord (Failed)
 
 .include <bsd.port.mk>
diff --git a/science/mctc-lib/distinfo b/science/mctc-lib/distinfo
index a4dbcd7fe8fe..66cbf479de1b 100644
--- a/science/mctc-lib/distinfo
+++ b/science/mctc-lib/distinfo
@@ -1,3 +1,3 @@
-TIMESTAMP = 1743699981
-SHA256 (grimme-lab-mctc-lib-v0.4.0_GH0.tar.gz) = a3c2de289770d691534ff70556f5da4bfce4b184d89053b7a2c7ff2ca1c12b0a
-SIZE (grimme-lab-mctc-lib-v0.4.0_GH0.tar.gz) = 173015
+TIMESTAMP = 1762020968
+SHA256 (grimme-lab-mctc-lib-v0.5.0_GH0.tar.gz) = ed0276618b9e1b41b5d228aedd4a1e07500472cfab5236179feb0cb55a0c8dc3
+SIZE (grimme-lab-mctc-lib-v0.5.0_GH0.tar.gz) = 189254
diff --git a/science/mctc-lib/pkg-plist b/science/mctc-lib/pkg-plist
index 674cd9c8c3dc..e0f3a9c3afb5 100644
--- a/science/mctc-lib/pkg-plist
+++ b/science/mctc-lib/pkg-plist
@@ -1,64 +1,69 @@
 bin/mctc-convert
 include/mctc-lib/modules/mctc_cutoff.mod
 include/mctc-lib/modules/mctc_data.mod
 include/mctc-lib/modules/mctc_data_atomicrad.mod
 include/mctc-lib/modules/mctc_data_covrad.mod
 include/mctc-lib/modules/mctc_data_paulingen.mod
 include/mctc-lib/modules/mctc_data_vdwrad.mod
 include/mctc-lib/modules/mctc_env.mod
 include/mctc-lib/modules/mctc_env_accuracy.mod
 include/mctc-lib/modules/mctc_env_error.mod
 include/mctc-lib/modules/mctc_env_system.mod
 include/mctc-lib/modules/mctc_env_testing.mod
 include/mctc-lib/modules/mctc_io.mod
 include/mctc-lib/modules/mctc_io_codata2018.mod
 include/mctc-lib/modules/mctc_io_constants.mod
 include/mctc-lib/modules/mctc_io_convert.mod
 include/mctc-lib/modules/mctc_io_filetype.mod
 include/mctc-lib/modules/mctc_io_math.mod
 include/mctc-lib/modules/mctc_io_read.mod
 include/mctc-lib/modules/mctc_io_read_aims.mod
 include/mctc-lib/modules/mctc_io_read_cjson.mod
 include/mctc-lib/modules/mctc_io_read_ctfile.mod
 include/mctc-lib/modules/mctc_io_read_gaussian.mod
 include/mctc-lib/modules/mctc_io_read_genformat.mod
+include/mctc-lib/modules/mctc_io_read_json.mod
 include/mctc-lib/modules/mctc_io_read_pdb.mod
+include/mctc-lib/modules/mctc_io_read_pymatgen.mod
 include/mctc-lib/modules/mctc_io_read_qchem.mod
 include/mctc-lib/modules/mctc_io_read_qcschema.mod
 include/mctc-lib/modules/mctc_io_read_turbomole.mod
 include/mctc-lib/modules/mctc_io_read_vasp.mod
 include/mctc-lib/modules/mctc_io_read_xyz.mod
 include/mctc-lib/modules/mctc_io_resize.mod
 include/mctc-lib/modules/mctc_io_structure.mod
 include/mctc-lib/modules/mctc_io_structure_info.mod
 include/mctc-lib/modules/mctc_io_symbols.mod
 include/mctc-lib/modules/mctc_io_utils.mod
 include/mctc-lib/modules/mctc_io_write.mod
 include/mctc-lib/modules/mctc_io_write_aims.mod
 include/mctc-lib/modules/mctc_io_write_cjson.mod
 include/mctc-lib/modules/mctc_io_write_ctfile.mod
 include/mctc-lib/modules/mctc_io_write_gaussian.mod
 include/mctc-lib/modules/mctc_io_write_genformat.mod
 include/mctc-lib/modules/mctc_io_write_pdb.mod
+include/mctc-lib/modules/mctc_io_write_pymatgen.mod
 include/mctc-lib/modules/mctc_io_write_qchem.mod
 include/mctc-lib/modules/mctc_io_write_qcschema.mod
 include/mctc-lib/modules/mctc_io_write_turbomole.mod
 include/mctc-lib/modules/mctc_io_write_vasp.mod
 include/mctc-lib/modules/mctc_io_write_xyz.mod
 include/mctc-lib/modules/mctc_ncoord.mod
 include/mctc-lib/modules/mctc_ncoord_dexp.mod
 include/mctc-lib/modules/mctc_ncoord_erf.mod
 include/mctc-lib/modules/mctc_ncoord_erf_dftd4.mod
 include/mctc-lib/modules/mctc_ncoord_erf_en.mod
 include/mctc-lib/modules/mctc_ncoord_exp.mod
 include/mctc-lib/modules/mctc_ncoord_type.mod
 include/mctc-lib/modules/mctc_version.mod
-lib/cmake/mctc-lib/Findjsonfortran.cmake
+lib/cmake/mctc-lib/Findjonquil.cmake
+lib/cmake/mctc-lib/Findtoml-f.cmake
 lib/cmake/mctc-lib/mctc-lib-config-version.cmake
 lib/cmake/mctc-lib/mctc-lib-config.cmake
 lib/cmake/mctc-lib/mctc-lib-targets-%%CMAKE_BUILD_TYPE%%.cmake
 lib/cmake/mctc-lib/mctc-lib-targets.cmake
+lib/cmake/mctc-lib/mctc-utils.cmake
 lib/libmctc-lib.so
 lib/libmctc-lib.so.0
-lib/libmctc-lib.so.0.4.0
+lib/libmctc-lib.so.0.5.0
 libdata/pkgconfig/mctc-lib.pc