diff options
Diffstat (limited to 'science/multicharge')
| -rw-r--r-- | science/multicharge/Makefile | 11 | ||||
| -rw-r--r-- | science/multicharge/distinfo | 6 | ||||
| -rw-r--r-- | science/multicharge/pkg-descr | 5 | ||||
| -rw-r--r-- | science/multicharge/pkg-plist | 5 |
4 files changed, 10 insertions, 17 deletions
diff --git a/science/multicharge/Makefile b/science/multicharge/Makefile index 13da7abc8c2c..db7c0f26fa03 100644 --- a/science/multicharge/Makefile +++ b/science/multicharge/Makefile @@ -1,12 +1,11 @@ PORTNAME= multicharge DISTVERSIONPREFIX= v -DISTVERSION= 0.3.0 -PORTREVISION= 1 +DISTVERSION= 0.4.0 CATEGORIES= science # chemistry MAINTAINER= yuri@FreeBSD.org COMMENT= Electronegativity equilibration model for atomic partial charges -WWW= https://github.com/grimme-lab/mstore +WWW= https://github.com/grimme-lab/multicharge/ LICENSE= APACHE20 LICENSE_FILE= ${WRKSRC}/LICENSE @@ -16,14 +15,14 @@ LIB_DEPENDS= libmctc-lib.so:science/mctc-lib \ libopenblas.so:math/openblas USES= cmake:testing fortran -USE_LDCONFIG= yes - USE_GITHUB= yes GH_ACCOUNT= grimme-lab +USE_LDCONFIG= yes CMAKE_ON= BUILD_SHARED_LIBS post-patch: # see https://github.com/toml-f/toml-f/issues/51 - @${REINPLACE_CMD} -e 's|$${CMAKE_Fortran_COMPILER_ID}-$${CMAKE_Fortran_COMPILER_VERSION}||' ${WRKSRC}/config/CMakeLists.txt + @${REINPLACE_CMD} -e 's|$${CMAKE_Fortran_COMPILER_ID}-$${CMAKE_Fortran_COMPILER_VERSION}||' \ + ${WRKSRC}/config/CMakeLists.txt .include <bsd.port.mk> diff --git a/science/multicharge/distinfo b/science/multicharge/distinfo index aa8b280dd362..3d4353fa8267 100644 --- a/science/multicharge/distinfo +++ b/science/multicharge/distinfo @@ -1,3 +1,3 @@ -TIMESTAMP = 1725080939 -SHA256 (grimme-lab-multicharge-v0.3.0_GH0.tar.gz) = 2fcc1f80871f404f005e9db458ffaec95bb28a19516a0245278cd3175b63a6b2 -SIZE (grimme-lab-multicharge-v0.3.0_GH0.tar.gz) = 45784 +TIMESTAMP = 1762045153 +SHA256 (grimme-lab-multicharge-v0.4.0_GH0.tar.gz) = 7dadf50db5449bfcd8b08cfda5e89021242a7d58fa28b28865ef9421e59227fb +SIZE (grimme-lab-multicharge-v0.4.0_GH0.tar.gz) = 42763 diff --git a/science/multicharge/pkg-descr b/science/multicharge/pkg-descr index 253281c855d0..0c318a1fe4b5 100644 --- a/science/multicharge/pkg-descr +++ b/science/multicharge/pkg-descr @@ -1,4 +1 @@ -mstore is molecular structure store for testing. - -It allows to store molecular structures in computational chemistry -software. +Electronegativity equilibration models for atomic partial charges. diff --git a/science/multicharge/pkg-plist b/science/multicharge/pkg-plist index 9cc7a9af065c..4288d56145a6 100644 --- a/science/multicharge/pkg-plist +++ b/science/multicharge/pkg-plist @@ -2,12 +2,9 @@ bin/multicharge include/multicharge/multicharge.mod include/multicharge/multicharge_blas.mod include/multicharge/multicharge_cutoff.mod -include/multicharge/multicharge_data.mod -include/multicharge/multicharge_data_covrad.mod include/multicharge/multicharge_ewald.mod include/multicharge/multicharge_lapack.mod include/multicharge/multicharge_model.mod -include/multicharge/multicharge_ncoord.mod include/multicharge/multicharge_output.mod include/multicharge/multicharge_param.mod include/multicharge/multicharge_param_eeq2019.mod @@ -24,5 +21,5 @@ lib/cmake/multicharge/multicharge-targets.cmake lib/cmake/multicharge/multicharge-utils.cmake lib/libmulticharge.so lib/libmulticharge.so.0 -lib/libmulticharge.so.0.3.0 +lib/libmulticharge.so.0.4.0 libdata/pkgconfig/multicharge.pc |