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D53531.diff

diff --git a/science/Makefile b/science/Makefile
--- a/science/Makefile
+++ b/science/Makefile
@@ -64,6 +64,7 @@
SUBDIR += coordgenlibs
SUBDIR += cp2k
SUBDIR += cp2k-data
+ SUBDIR += cpcmx
SUBDIR += csvtk
SUBDIR += dakota
SUBDIR += dalton
diff --git a/science/cpcmx/Makefile b/science/cpcmx/Makefile
new file mode 100644
--- /dev/null
+++ b/science/cpcmx/Makefile
@@ -0,0 +1,34 @@
+PORTNAME= cpcmx
+DISTVERSION= 1.1.0
+CATEGORIES= science # chemistry
+MASTER_SITES= https://github.com/grimme-lab/CPCM-X/releases/download/v${DISTVERSION}/
+DISTNAME= cpx-${DISTVERSION}
+
+MAINTAINER= alven@FreeBSD.org
+COMMENT= Extended conductor-like polarizable continuum solvation model
+WWW= https://github.com/grimme-lab/CPCM-X/
+
+LICENSE= LGPL3+
+LICENSE_FILE= ${WRKSRC}/LICENSE
+
+LIB_DEPENDS= libmctc-lib.so:science/mctc-lib \
+ libnumsa.so:science/numsa \
+ libtoml-f.so:textproc/toml-f
+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
+
+# Remove bundled libraries
+post-extract:
+ ${RM} -r ${WRKSRC}/subprojects
+
+post-patch: # same as https://github.com/grimme-lab/mctc-lib/pull/55
+ @${REINPLACE_CMD} -e 's|$${CMAKE_Fortran_COMPILER_ID}-$${CMAKE_Fortran_COMPILER_VERSION}||' \
+ ${WRKSRC}/config/CMakeLists.txt
+
+.include <bsd.port.mk>
diff --git a/science/cpcmx/distinfo b/science/cpcmx/distinfo
new file mode 100644
--- /dev/null
+++ b/science/cpcmx/distinfo
@@ -0,0 +1,3 @@
+TIMESTAMP = 1762129285
+SHA256 (cpx-1.1.0.tar.xz) = 255dfa9b70c41580163fa3636125a0103c3b553c52fc8558d3a63f4654cc41c1
+SIZE (cpx-1.1.0.tar.xz) = 13048668
diff --git a/science/cpcmx/files/patch-CMakeLists.txt b/science/cpcmx/files/patch-CMakeLists.txt
new file mode 100644
--- /dev/null
+++ b/science/cpcmx/files/patch-CMakeLists.txt
@@ -0,0 +1,10 @@
+--- CMakeLists.txt.orig 2025-03-13 13:29:31 UTC
++++ CMakeLists.txt
+@@ -120,5 +120,7 @@ install(
+ )
+
+ # add the testsuite
++if (BUILD_TESTING)
+ enable_testing()
+ add_subdirectory("test")
++endif()
diff --git a/science/cpcmx/files/patch-config_CMakeLists.txt b/science/cpcmx/files/patch-config_CMakeLists.txt
new file mode 100644
--- /dev/null
+++ b/science/cpcmx/files/patch-config_CMakeLists.txt
@@ -0,0 +1,11 @@
+--- config/CMakeLists.txt.orig 2025-03-13 13:29:31 UTC
++++ config/CMakeLists.txt
+@@ -14,7 +14,7 @@
+ # You should have received a copy of the GNU Lesser General Public License
+ # along with CPCM-X. If not, see <https://www.gnu.org/licenses/>.
+
+-if(NOT DEFINED "${PROJECT_NAME}-dependeny-method")
++if(NOT DEFINED "${PROJECT_NAME}-dependency-method")
+ set(
+ "${PROJECT_NAME}-dependency-method"
+ "subproject" "cmake" "pkgconf" "fetch"
diff --git a/science/cpcmx/pkg-descr b/science/cpcmx/pkg-descr
new file mode 100644
--- /dev/null
+++ b/science/cpcmx/pkg-descr
@@ -0,0 +1,10 @@
+This is an fully Free Software solvation model, based on the original conductor
+like screening model for realistic solvation (COSMO-RS) model by Klamt et al. in
+combination with the universal solvation model based on solute electron density
+(SMD) by Marenich, Cramer and Truhlar.
+
+While there are also parameters in this repository, that are optimized for
+running this library with ORCA and TURBOMOLE, the published version of this
+model was built to be run with the semi-empirical GFN2-xTB method. However, the
+final goal of this project is to deliver a robust Free Software solvation
+framework, which can be reparametrized for the method of choice.
diff --git a/science/cpcmx/pkg-plist b/science/cpcmx/pkg-plist
new file mode 100644
--- /dev/null
+++ b/science/cpcmx/pkg-plist
@@ -0,0 +1,36 @@
+bin/cpx
+include/cpcmx/bonding.mod
+include/cpcmx/cpx.mod
+include/cpcmx/cpx_c_api.mod
+include/cpcmx/cpxcalc.mod
+include/cpcmx/crs.mod
+include/cpcmx/crs_broyden.mod
+include/cpcmx/crs_lapack.mod
+include/cpcmx/crs_timer.mod
+include/cpcmx/data.mod
+include/cpcmx/eledata_module.mod
+include/cpcmx/element_dict.mod
+include/cpcmx/globals.mod
+include/cpcmx/initialize_cosmo.mod
+include/cpcmx/internaldb.mod
+include/cpcmx/isodens.mod
+include/cpcmx/pr.mod
+include/cpcmx/profile.mod
+include/cpcmx/qc_calc.mod
+include/cpcmx/sac_mod.mod
+include/cpcmx/sdm.mod
+include/cpcmx/sigma_av.mod
+include/cpcmx/sort.mod
+include/cpcmx/type.mod
+lib/cmake/cpcmx/Findmctc-lib.cmake
+lib/cmake/cpcmx/Findnumsa.cmake
+lib/cmake/cpcmx/Findtest-drive.cmake
+lib/cmake/cpcmx/Findtoml-f.cmake
+lib/cmake/cpcmx/cpcm-x-utils.cmake
+lib/cmake/cpcmx/cpcmx-config-version.cmake
+lib/cmake/cpcmx/cpcmx-config.cmake
+lib/cmake/cpcmx/cpcmx-targets-%%CMAKE_BUILD_TYPE%%.cmake
+lib/cmake/cpcmx/cpcmx-targets.cmake
+lib/libcpcmx.so
+lib/libcpcmx.so.1
+lib/libcpcmx.so.1.1.0

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