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 +1,30 @@ +PORTNAME= cpcmx +DISTVERSIONPREFIX= v +DISTVERSION= 1.1.0 +CATEGORIES= science # chemistry + +MAINTAINER= alven@FreeBSD.org +COMMENT= Extended conductor-like polarizable continuum solvation model +WWW= https://github.com/grimme-lab/CPCM-X/ + +LICENSE= LGPL3+ +LICENSE_FILE= ${WRKSRC}/LICENSE + +LIB_DEPENDS= libmctc-lib.so:science/mctc-lib \ + libnumsa.so:science/numsa \ + libtoml-f.so:textproc/toml-f +TEST_DEPENDS= test-drive>0:devel/test-drive + +USES= blaslapack cmake:testing fortran +USE_GITHUB= yes +GH_ACCOUNT= grimme-lab +GH_PROJECT= CPCM-X +USE_LDCONFIG= yes + +CMAKE_ON= BUILD_SHARED_LIBS + +post-patch: # same as https://github.com/grimme-lab/mctc-lib/pull/55 + @${REINPLACE_CMD} -e 's|$${CMAKE_Fortran_COMPILER_ID}-$${CMAKE_Fortran_COMPILER_VERSION}||' \ + ${WRKSRC}/config/CMakeLists.txt + +.include 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 = 1762032591 +SHA256 (grimme-lab-CPCM-X-v1.1.0_GH0.tar.gz) = 4544cfec39f2294f7cd4ab5de3e72a6ddf09a976b25fa99fc8339cce7ee2933c +SIZE (grimme-lab-CPCM-X-v1.1.0_GH0.tar.gz) = 16805034 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/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