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science/mctc-lib: New port: Computation tool chain library to work with molecular structure data

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This commit is contained in:
Yuri Victorovich 2022-01-04 11:35:46 -08:00
parent b9cb61848a
commit d40ba16676
6 changed files with 81 additions and 0 deletions
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1
science/Makefile
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@ -150,6 +150,7 @@
SUBDIR += mbdyn
SUBDIR += mcstas
SUBDIR += mcstas-comps
SUBDIR += mctc-lib
SUBDIR += mcxtrace
SUBDIR += mcxtrace-comps
SUBDIR += mdynamix

20
science/mctc-lib/Makefile Normal file
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@ -0,0 +1,20 @@
PORTNAME= mctc-lib
DISTVERSIONPREFIX= v
DISTVERSION= 0.2.3
CATEGORIES= science # chemistry
MAINTAINER= yuri@FreeBSD.org
COMMENT= Computation tool chain library to work with molecular structure data
LICENSE= APACHE20
LICENSE_FILE= ${WRKSRC}/LICENSE
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/mctc-lib/distinfo Normal file
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@ -0,0 +1,3 @@
TIMESTAMP = 1641324396
SHA256 (grimme-lab-mctc-lib-v0.2.3_GH0.tar.gz) = d35168eca59d7bc938799e89f193cfe5f52383769eb02493bec73a1ef59e409b
SIZE (grimme-lab-mctc-lib-v0.2.3_GH0.tar.gz) = 83345

10
science/mctc-lib/files/patch-CMakeLists.txt Normal file
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@ -0,0 +1,10 @@
--- CMakeLists.txt.orig 2022-01-04 19:28:19 UTC
+++ CMakeLists.txt
@@ -91,5 +91,7 @@ install(
)
# add the testsuite
+if (BUILD_TESTING)
enable_testing()
add_subdirectory("test")
+endif()

6
science/mctc-lib/pkg-descr Normal file
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@ -0,0 +1,6 @@
Common tool chain for working with molecular structure data in various
applications. This library provides a unified way to perform
operations on molecular structure data, like reading and writing to
common geometry file formats.
WWW: https://grimme-lab.github.io/mctc-lib/

41
science/mctc-lib/pkg-plist Normal file
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@ -0,0 +1,41 @@
bin/mctc-convert
include/mctc-lib/GNU-10.3.0/mctc_env.mod
include/mctc-lib/GNU-10.3.0/mctc_env_accuracy.mod
include/mctc-lib/GNU-10.3.0/mctc_env_error.mod
include/mctc-lib/GNU-10.3.0/mctc_env_system.mod
include/mctc-lib/GNU-10.3.0/mctc_env_testing.mod
include/mctc-lib/GNU-10.3.0/mctc_io.mod
include/mctc-lib/GNU-10.3.0/mctc_io_constants.mod
include/mctc-lib/GNU-10.3.0/mctc_io_convert.mod
include/mctc-lib/GNU-10.3.0/mctc_io_filetype.mod
include/mctc-lib/GNU-10.3.0/mctc_io_math.mod
include/mctc-lib/GNU-10.3.0/mctc_io_read.mod
include/mctc-lib/GNU-10.3.0/mctc_io_read_ctfile.mod
include/mctc-lib/GNU-10.3.0/mctc_io_read_gaussian.mod
include/mctc-lib/GNU-10.3.0/mctc_io_read_genformat.mod
include/mctc-lib/GNU-10.3.0/mctc_io_read_pdb.mod
include/mctc-lib/GNU-10.3.0/mctc_io_read_turbomole.mod
include/mctc-lib/GNU-10.3.0/mctc_io_read_vasp.mod
include/mctc-lib/GNU-10.3.0/mctc_io_read_xyz.mod
include/mctc-lib/GNU-10.3.0/mctc_io_resize.mod
include/mctc-lib/GNU-10.3.0/mctc_io_structure.mod
include/mctc-lib/GNU-10.3.0/mctc_io_structure_info.mod
include/mctc-lib/GNU-10.3.0/mctc_io_symbols.mod
include/mctc-lib/GNU-10.3.0/mctc_io_utils.mod
include/mctc-lib/GNU-10.3.0/mctc_io_write.mod
include/mctc-lib/GNU-10.3.0/mctc_io_write_ctfile.mod
include/mctc-lib/GNU-10.3.0/mctc_io_write_gaussian.mod
include/mctc-lib/GNU-10.3.0/mctc_io_write_genformat.mod
include/mctc-lib/GNU-10.3.0/mctc_io_write_pdb.mod
include/mctc-lib/GNU-10.3.0/mctc_io_write_turbomole.mod
include/mctc-lib/GNU-10.3.0/mctc_io_write_vasp.mod
include/mctc-lib/GNU-10.3.0/mctc_io_write_xyz.mod
include/mctc-lib/GNU-10.3.0/mctc_version.mod
lib/cmake/mctc-lib/mctc-lib-config-version.cmake
lib/cmake/mctc-lib/mctc-lib-config.cmake
lib/cmake/mctc-lib/mctc-lib-targets-%%CMAKE_BUILD_TYPE%%.cmake
lib/cmake/mctc-lib/mctc-lib-targets.cmake
lib/libmctc-lib.so
lib/libmctc-lib.so.0
lib/libmctc-lib.so.0.2.3
libdata/pkgconfig/mctc-lib.pc