mirror/freebsd-ports
1
0
Fork 0
mirror of https://git.FreeBSD.org/ports.git synced 2025-01-30 10:38:37 +00:00
Code Issues Releases Activity

science/multicharge: New port: Electronegativity equilibration model for atomic partial charges

Browse Source
This commit is contained in:
Yuri Victorovich 2022-01-04 12:26:13 -08:00
parent 646aaca321
commit 912aa553ca
6 changed files with 72 additions and 0 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

1
science/Makefile
View File

@ -168,6 +168,7 @@
SUBDIR += mpqc
SUBDIR += msms
SUBDIR += mstore
SUBDIR += multicharge
SUBDIR += multiwfn
SUBDIR += namd
SUBDIR += nest

24
science/multicharge/Makefile Normal file
View File

@ -0,0 +1,24 @@
PORTNAME= multicharge
DISTVERSIONPREFIX= v
DISTVERSION= 0.1.2
CATEGORIES= science # chemistry
MAINTAINER= yuri@FreeBSD.org
COMMENT= Electronegativity equilibration model for atomic partial charges
LICENSE= APACHE20
LICENSE_FILE= ${WRKSRC}/LICENSE
BUILD_DEPENDS= mstore>0:science/mstore
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
CMAKE_ON= BUILD_SHARED_LIBS
.include <bsd.port.mk>

3
science/multicharge/distinfo Normal file
View File

@ -0,0 +1,3 @@
TIMESTAMP = 1641326272
SHA256 (grimme-lab-multicharge-v0.1.2_GH0.tar.gz) = e63a159544b619b3529a78b761fc8319bb9ca977cfcea1cc8005459b7092712e
SIZE (grimme-lab-multicharge-v0.1.2_GH0.tar.gz) = 38379

10
science/multicharge/files/patch-CMakeLists.txt Normal file
View File

@ -0,0 +1,10 @@
--- CMakeLists.txt.orig 2022-01-04 19:58:58 UTC
+++ CMakeLists.txt
@@ -126,5 +126,7 @@ install(
)
# add the testsuite
+if (BUILD_TESTING)
enable_testing()
add_subdirectory("test")
+endif()

6
science/multicharge/pkg-descr Normal file
View File

@ -0,0 +1,6 @@
mstore is molecular structure store for testing.
It allows to store molecular structures in computational chemistry
software.
WWW: https://github.com/grimme-lab/mstore

28
science/multicharge/pkg-plist Normal file
View File

@ -0,0 +1,28 @@
bin/multicharge
include/multicharge/GNU-10.3.0/multicharge.mod
include/multicharge/GNU-10.3.0/multicharge_blas.mod
include/multicharge/GNU-10.3.0/multicharge_cutoff.mod
include/multicharge/GNU-10.3.0/multicharge_data.mod
include/multicharge/GNU-10.3.0/multicharge_data_covrad.mod
include/multicharge/GNU-10.3.0/multicharge_ewald.mod
include/multicharge/GNU-10.3.0/multicharge_lapack.mod
include/multicharge/GNU-10.3.0/multicharge_model.mod
include/multicharge/GNU-10.3.0/multicharge_ncoord.mod
include/multicharge/GNU-10.3.0/multicharge_output.mod
include/multicharge/GNU-10.3.0/multicharge_param.mod
include/multicharge/GNU-10.3.0/multicharge_param_eeq2019.mod
include/multicharge/GNU-10.3.0/multicharge_version.mod
include/multicharge/GNU-10.3.0/multicharge_wignerseitz.mod
lib/cmake/multicharge/Findcustom-blas.cmake
lib/cmake/multicharge/Findcustom-lapack.cmake
lib/cmake/multicharge/Findmctc-lib.cmake
lib/cmake/multicharge/Findmstore.cmake
lib/cmake/multicharge/multicharge-config-version.cmake
lib/cmake/multicharge/multicharge-config.cmake
lib/cmake/multicharge/multicharge-targets-%%CMAKE_BUILD_TYPE%%.cmake
lib/cmake/multicharge/multicharge-targets.cmake
lib/cmake/multicharge/multicharge-utils.cmake
lib/libmulticharge.so
lib/libmulticharge.so.0
lib/libmulticharge.so.0.1.2
libdata/pkgconfig/multicharge.pc