science/mctc-lib: New port: Computation tool chain library to work with molecular structure data

6 files changed, 81 insertions, 0 deletions

diff --git a/science/Makefile b/science/Makefile
index 05e7e6348f0f..9a935be3f24f 100644
--- a/science/Makefile
+++ b/science/Makefile
@@ -150,6 +150,7 @@
     SUBDIR += mbdyn
     SUBDIR += mcstas
     SUBDIR += mcstas-comps
+    SUBDIR += mctc-lib
     SUBDIR += mcxtrace
     SUBDIR += mcxtrace-comps
     SUBDIR += mdynamix
diff --git a/science/mctc-lib/Makefile b/science/mctc-lib/Makefile
new file mode 100644
index 000000000000..45cd81c7f453
--- /dev/null
+++ b/science/mctc-lib/Makefile
@@ -0,0 +1,20 @@
+PORTNAME=	mctc-lib
+DISTVERSIONPREFIX=	v
+DISTVERSION=	0.2.3
+CATEGORIES=	science # chemistry
+
+MAINTAINER=	yuri@FreeBSD.org
+COMMENT=	Computation tool chain library to work with molecular structure data
+
+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
+
+.include <bsd.port.mk>
diff --git a/science/mctc-lib/distinfo b/science/mctc-lib/distinfo
new file mode 100644
index 000000000000..bf18c44df152
--- /dev/null
+++ b/science/mctc-lib/distinfo
@@ -0,0 +1,3 @@
+TIMESTAMP = 1641324396
+SHA256 (grimme-lab-mctc-lib-v0.2.3_GH0.tar.gz) = d35168eca59d7bc938799e89f193cfe5f52383769eb02493bec73a1ef59e409b
+SIZE (grimme-lab-mctc-lib-v0.2.3_GH0.tar.gz) = 83345
diff --git a/science/mctc-lib/files/patch-CMakeLists.txt b/science/mctc-lib/files/patch-CMakeLists.txt
new file mode 100644
index 000000000000..84e321220399
--- /dev/null
+++ b/science/mctc-lib/files/patch-CMakeLists.txt
@@ -0,0 +1,10 @@
+--- CMakeLists.txt.orig	2022-01-04 19:28:19 UTC
++++ CMakeLists.txt
+@@ -91,5 +91,7 @@ install(
+ )
+ 
+ # add the testsuite
++if (BUILD_TESTING)
+ enable_testing()
+ add_subdirectory("test")
++endif()
diff --git a/science/mctc-lib/pkg-descr b/science/mctc-lib/pkg-descr
new file mode 100644
index 000000000000..ba7a357e5eb2
--- /dev/null
+++ b/science/mctc-lib/pkg-descr
@@ -0,0 +1,6 @@
+Common tool chain for working with molecular structure data in various
+applications. This library provides a unified way to perform
+operations on molecular structure data, like reading and writing to
+common geometry file formats.
+
+WWW: https://grimme-lab.github.io/mctc-lib/
diff --git a/science/mctc-lib/pkg-plist b/science/mctc-lib/pkg-plist
new file mode 100644
index 000000000000..94267cbaeed5
--- /dev/null
+++ b/science/mctc-lib/pkg-plist
@@ -0,0 +1,41 @@
+bin/mctc-convert
+include/mctc-lib/GNU-10.3.0/mctc_env.mod
+include/mctc-lib/GNU-10.3.0/mctc_env_accuracy.mod
+include/mctc-lib/GNU-10.3.0/mctc_env_error.mod
+include/mctc-lib/GNU-10.3.0/mctc_env_system.mod
+include/mctc-lib/GNU-10.3.0/mctc_env_testing.mod
+include/mctc-lib/GNU-10.3.0/mctc_io.mod
+include/mctc-lib/GNU-10.3.0/mctc_io_constants.mod
+include/mctc-lib/GNU-10.3.0/mctc_io_convert.mod
+include/mctc-lib/GNU-10.3.0/mctc_io_filetype.mod
+include/mctc-lib/GNU-10.3.0/mctc_io_math.mod
+include/mctc-lib/GNU-10.3.0/mctc_io_read.mod
+include/mctc-lib/GNU-10.3.0/mctc_io_read_ctfile.mod
+include/mctc-lib/GNU-10.3.0/mctc_io_read_gaussian.mod
+include/mctc-lib/GNU-10.3.0/mctc_io_read_genformat.mod
+include/mctc-lib/GNU-10.3.0/mctc_io_read_pdb.mod
+include/mctc-lib/GNU-10.3.0/mctc_io_read_turbomole.mod
+include/mctc-lib/GNU-10.3.0/mctc_io_read_vasp.mod
+include/mctc-lib/GNU-10.3.0/mctc_io_read_xyz.mod
+include/mctc-lib/GNU-10.3.0/mctc_io_resize.mod
+include/mctc-lib/GNU-10.3.0/mctc_io_structure.mod
+include/mctc-lib/GNU-10.3.0/mctc_io_structure_info.mod
+include/mctc-lib/GNU-10.3.0/mctc_io_symbols.mod
+include/mctc-lib/GNU-10.3.0/mctc_io_utils.mod
+include/mctc-lib/GNU-10.3.0/mctc_io_write.mod
+include/mctc-lib/GNU-10.3.0/mctc_io_write_ctfile.mod
+include/mctc-lib/GNU-10.3.0/mctc_io_write_gaussian.mod
+include/mctc-lib/GNU-10.3.0/mctc_io_write_genformat.mod
+include/mctc-lib/GNU-10.3.0/mctc_io_write_pdb.mod
+include/mctc-lib/GNU-10.3.0/mctc_io_write_turbomole.mod
+include/mctc-lib/GNU-10.3.0/mctc_io_write_vasp.mod
+include/mctc-lib/GNU-10.3.0/mctc_io_write_xyz.mod
+include/mctc-lib/GNU-10.3.0/mctc_version.mod
+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/libmctc-lib.so
+lib/libmctc-lib.so.0
+lib/libmctc-lib.so.0.2.3
+libdata/pkgconfig/mctc-lib.pc