science/numsa: [NEW PORT] Solvent accessible surface area calculation

Numerical surface area integrator for molecular inputs. This project
is based on routines from xtb and dftb+.

WWW: https://github.com/grimme-lab/numsa/

Reviewed by:		diizzy@
Approved by:		yuri@ (Mentor)
Differential Revision:	https://reviews.freebsd.org/D53529

science/Makefile

@@ -210,6 +210,7 @@
     SUBDIR += netcdf-fortran
     SUBDIR += nifticlib
     SUBDIR += nlcglib
+    SUBDIR += numsa
     SUBDIR += nwchem
     SUBDIR += nwchem-data
     SUBDIR += ocean

science/numsa/Makefile

@@ -0,0 +1,27 @@
+PORTNAME=	numsa
+DISTVERSION=	0.2.0
+CATEGORIES=	science # chemistry
+MASTER_SITES=	https://github.com/grimme-lab/${PORTNAME}/releases/download/v${DISTVERSION}/
+
+MAINTAINER=	alven@FreeBSD.org
+COMMENT=	Solvent accessible surface area calculation
+WWW=		https://github.com/grimme-lab/numsa/
+
+LICENSE=	LGPL3+
+LICENSE_FILE=	${WRKSRC}/COPYING.LESSER
+
+LIB_DEPENDS=	libmctc-lib.so:science/mctc-lib
+TEST_DEPENDS=	test-drive>0:devel/test-drive
+
+USES=		blaslapack cmake fortran tar:xz
+USE_LDCONFIG=	yes
+
+CMAKE_ON=	BUILD_SHARED_LIBS
+
+TEST_TARGET=	test
+
+post-patch: # same as https://github.com/grimme-lab/mctc-lib/pull/55
+	@${REINPLACE_CMD} -e 's|$${CMAKE_Fortran_COMPILER_ID}-$${CMAKE_Fortran_COMPILER_VERSION}||' \
+		${WRKSRC}/config/CMakeLists.txt
+
+.include <bsd.port.mk>

science/numsa/distinfo

@@ -0,0 +1,3 @@
+TIMESTAMP = 1762114720
+SHA256 (numsa-0.2.0.tar.xz) = 3e20cefb3747627876cc6c6750bf74692e35b81c059580dd3bd75333f9b7c089
+SIZE (numsa-0.2.0.tar.xz) = 1516116

science/numsa/files/patch-config_CMakeLists.txt

@@ -0,0 +1,11 @@
+--- config/CMakeLists.txt.orig	2025-11-02 00:19:55 UTC
++++ config/CMakeLists.txt
+@@ -14,7 +14,7 @@
+ # You should have received a copy of the GNU Lesser General Public License
+ # along with numsa.  If not, see <https://www.gnu.org/licenses/>.
+ 
+-if(NOT DEFINED "${PROJECT_NAME}-dependeny-method")
++if(NOT DEFINED "${PROJECT_NAME}-dependency-method")
+   set(
+  "${PROJECT_NAME}-dependency-method"
+     "subproject" "cmake" "pkgconf" "fetch"

science/numsa/files/patch-src_numsa_version.f90

@@ -0,0 +1,15 @@
+--- src/numsa/version.f90.orig	2025-03-12 09:02:29 UTC
++++ src/numsa/version.f90
+@@ -24,10 +24,10 @@ module numsa_version
+ 
+ 
+    !> String representation of the numsa version
+-   character(len=*), parameter :: numsa_version_string = "0.1.0"
++   character(len=*), parameter :: numsa_version_string = "0.2.0"
+ 
+    !> Numeric representation of the numsa version
+-   integer, parameter :: numsa_version_compact(3) = [0, 1, 0]
++   integer, parameter :: numsa_version_compact(3) = [0, 2, 0]
+ 
+ 
+ contains

science/numsa/pkg-descr

@@ -0,0 +1,2 @@
+Numerical surface area integrator for molecular inputs. This project is based on
+routines from xtb and dftb+.

science/numsa/pkg-plist

@@ -0,0 +1,24 @@
+bin/numsa-exe
+include/numsa/numsa.mod
+include/numsa/numsa_data.mod
+include/numsa/numsa_lebedev.mod
+include/numsa/numsa_output.mod
+include/numsa/numsa_search.mod
+include/numsa/numsa_surface.mod
+include/numsa/numsa_version.mod
+include/numsa/smd.mod
+include/numsa/smd_cds.mod
+include/numsa/smd_init.mod
+include/numsa/smd_io.mod
+include/numsa/smd_output.mod
+include/numsa/smd_sigma.mod
+lib/cmake/numsa/Findmctc-lib.cmake
+lib/cmake/numsa/Findtest-drive.cmake
+lib/cmake/numsa/numsa-config-version.cmake
+lib/cmake/numsa/numsa-config.cmake
+lib/cmake/numsa/numsa-targets-%%CMAKE_BUILD_TYPE%%.cmake
+lib/cmake/numsa/numsa-targets.cmake
+lib/cmake/numsa/numsa-utils.cmake
+lib/libnumsa.so
+lib/libnumsa.so.0
+lib/libnumsa.so.0.2.0