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D53529.1789713127.diff
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D53529.1789713127.diff

diff --git a/science/Makefile b/science/Makefile
--- a/science/Makefile
+++ b/science/Makefile
@@ -210,6 +210,7 @@
SUBDIR += netcdf-fortran
SUBDIR += nifticlib
SUBDIR += nlcglib
+ SUBDIR += numsa
SUBDIR += nwchem
SUBDIR += nwchem-data
SUBDIR += ocean
diff --git a/science/numsa/Makefile b/science/numsa/Makefile
new file mode 100644
--- /dev/null
+++ b/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}||' \
+ ${WRKSRC}/config/CMakeLists.txt
+
+.include <bsd.port.mk>
diff --git a/science/numsa/distinfo b/science/numsa/distinfo
new file mode 100644
--- /dev/null
+++ b/science/numsa/distinfo
@@ -0,0 +1,3 @@
+TIMESTAMP = 1762114720
+SHA256 (numsa-0.2.0.tar.xz) = 3e20cefb3747627876cc6c6750bf74692e35b81c059580dd3bd75333f9b7c089
+SIZE (numsa-0.2.0.tar.xz) = 1516116
diff --git a/science/numsa/files/patch-config_CMakeLists.txt b/science/numsa/files/patch-config_CMakeLists.txt
new file mode 100644
--- /dev/null
+++ b/science/numsa/files/patch-config_CMakeLists.txt
@@ -0,0 +1,11 @@
+--- config/CMakeLists.txt.orig 2025-11-02 00:19:55 UTC
++++ config/CMakeLists.txt
+@@ -14,7 +14,7 @@
+ # You should have received a copy of the GNU Lesser General Public License
+ # along with numsa. If not, see <https://www.gnu.org/licenses/>.
+
+-if(NOT DEFINED "${PROJECT_NAME}-dependeny-method")
++if(NOT DEFINED "${PROJECT_NAME}-dependency-method")
+ set(
+ "${PROJECT_NAME}-dependency-method"
+ "subproject" "cmake" "pkgconf" "fetch"
diff --git a/science/numsa/files/patch-src_numsa_version.f90 b/science/numsa/files/patch-src_numsa_version.f90
new file mode 100644
--- /dev/null
+++ b/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
diff --git a/science/numsa/pkg-descr b/science/numsa/pkg-descr
new file mode 100644
--- /dev/null
+++ b/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+.
diff --git a/science/numsa/pkg-plist b/science/numsa/pkg-plist
new file mode 100644
--- /dev/null
+++ b/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

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