science/multicharge: New port: Electronegativity equilibration model for atomic partial charges

6 files changed, 72 insertions, 0 deletions

diff --git a/science/Makefile b/science/Makefile
index 0b55ab8f4f9d..addb46a165d5 100644
--- a/science/Makefile
+++ b/science/Makefile
@@ -168,6 +168,7 @@
     SUBDIR += mpqc
     SUBDIR += msms
     SUBDIR += mstore
+    SUBDIR += multicharge
     SUBDIR += multiwfn
     SUBDIR += namd
     SUBDIR += nest
diff --git a/science/multicharge/Makefile b/science/multicharge/Makefile
new file mode 100644
index 000000000000..760c8537ffda
--- /dev/null
+++ b/science/multicharge/Makefile
@@ -0,0 +1,24 @@
+PORTNAME=	multicharge
+DISTVERSIONPREFIX=	v
+DISTVERSION=	0.1.2
+CATEGORIES=	science # chemistry
+
+MAINTAINER=	yuri@FreeBSD.org
+COMMENT=	Electronegativity equilibration model for atomic partial charges
+
+LICENSE=	APACHE20
+LICENSE_FILE=	${WRKSRC}/LICENSE
+
+BUILD_DEPENDS=	mstore>0:science/mstore
+LIB_DEPENDS=	libmctc-lib.so:science/mctc-lib \
+		libopenblas.so:math/openblas
+
+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/multicharge/distinfo b/science/multicharge/distinfo
new file mode 100644
index 000000000000..b045a4aebc06
--- /dev/null
+++ b/science/multicharge/distinfo
@@ -0,0 +1,3 @@
+TIMESTAMP = 1641326272
+SHA256 (grimme-lab-multicharge-v0.1.2_GH0.tar.gz) = e63a159544b619b3529a78b761fc8319bb9ca977cfcea1cc8005459b7092712e
+SIZE (grimme-lab-multicharge-v0.1.2_GH0.tar.gz) = 38379
diff --git a/science/multicharge/files/patch-CMakeLists.txt b/science/multicharge/files/patch-CMakeLists.txt
new file mode 100644
index 000000000000..27e72d7403d3
--- /dev/null
+++ b/science/multicharge/files/patch-CMakeLists.txt
@@ -0,0 +1,10 @@
+--- CMakeLists.txt.orig	2022-01-04 19:58:58 UTC
++++ CMakeLists.txt
+@@ -126,5 +126,7 @@ install(
+ )
+ 
+ # add the testsuite
++if (BUILD_TESTING)
+ enable_testing()
+ add_subdirectory("test")
++endif()
diff --git a/science/multicharge/pkg-descr b/science/multicharge/pkg-descr
new file mode 100644
index 000000000000..8edb7cc34661
--- /dev/null
+++ b/science/multicharge/pkg-descr
@@ -0,0 +1,6 @@
+mstore is molecular structure store for testing.
+
+It allows to store molecular structures in computational chemistry
+software.
+
+WWW: https://github.com/grimme-lab/mstore
diff --git a/science/multicharge/pkg-plist b/science/multicharge/pkg-plist
new file mode 100644
index 000000000000..f4ddd77d7a9a
--- /dev/null
+++ b/science/multicharge/pkg-plist
@@ -0,0 +1,28 @@
+bin/multicharge
+include/multicharge/GNU-10.3.0/multicharge.mod
+include/multicharge/GNU-10.3.0/multicharge_blas.mod
+include/multicharge/GNU-10.3.0/multicharge_cutoff.mod
+include/multicharge/GNU-10.3.0/multicharge_data.mod
+include/multicharge/GNU-10.3.0/multicharge_data_covrad.mod
+include/multicharge/GNU-10.3.0/multicharge_ewald.mod
+include/multicharge/GNU-10.3.0/multicharge_lapack.mod
+include/multicharge/GNU-10.3.0/multicharge_model.mod
+include/multicharge/GNU-10.3.0/multicharge_ncoord.mod
+include/multicharge/GNU-10.3.0/multicharge_output.mod
+include/multicharge/GNU-10.3.0/multicharge_param.mod
+include/multicharge/GNU-10.3.0/multicharge_param_eeq2019.mod
+include/multicharge/GNU-10.3.0/multicharge_version.mod
+include/multicharge/GNU-10.3.0/multicharge_wignerseitz.mod
+lib/cmake/multicharge/Findcustom-blas.cmake
+lib/cmake/multicharge/Findcustom-lapack.cmake
+lib/cmake/multicharge/Findmctc-lib.cmake
+lib/cmake/multicharge/Findmstore.cmake
+lib/cmake/multicharge/multicharge-config-version.cmake
+lib/cmake/multicharge/multicharge-config.cmake
+lib/cmake/multicharge/multicharge-targets-%%CMAKE_BUILD_TYPE%%.cmake
+lib/cmake/multicharge/multicharge-targets.cmake
+lib/cmake/multicharge/multicharge-utils.cmake
+lib/libmulticharge.so
+lib/libmulticharge.so.0
+lib/libmulticharge.so.0.1.2
+libdata/pkgconfig/multicharge.pc