diff options
| author | Yuri Victorovich <yuri@FreeBSD.org> | 2018-05-14 00:15:31 +0000 |
|---|---|---|
| committer | Yuri Victorovich <yuri@FreeBSD.org> | 2018-05-14 00:15:31 +0000 |
| commit | 31bf24f627c31b54501df22d187315a5a92a59d1 (patch) | |
| tree | 123e964f3bf43c040c61619185dd7f13d2a0b6a4 /science | |
| parent | d925b690ccc2942e2e129db8884b0eac3cfc74d8 (diff) | |
| download | ports-31bf24f627c31b54501df22d187315a5a92a59d1.tar.gz ports-31bf24f627c31b54501df22d187315a5a92a59d1.zip | |
Notes
Diffstat (limited to 'science')
| -rw-r--r-- | science/Makefile | 1 | ||||
| -rw-r--r-- | science/py-MDAnalysis/Makefile | 31 | ||||
| -rw-r--r-- | science/py-MDAnalysis/distinfo | 3 | ||||
| -rw-r--r-- | science/py-MDAnalysis/files/patch-setup.py | 11 | ||||
| -rw-r--r-- | science/py-MDAnalysis/pkg-descr | 6 |
5 files changed, 52 insertions, 0 deletions
diff --git a/science/Makefile b/science/Makefile index f01061a6e2dd..e6462d7d1118 100644 --- a/science/Makefile +++ b/science/Makefile @@ -165,6 +165,7 @@ SUBDIR += psychopy SUBDIR += pulseview SUBDIR += py-DendroPy + SUBDIR += py-MDAnalysis SUBDIR += py-OpenFermion SUBDIR += py-cdo SUBDIR += py-coards diff --git a/science/py-MDAnalysis/Makefile b/science/py-MDAnalysis/Makefile new file mode 100644 index 000000000000..590c95e4389c --- /dev/null +++ b/science/py-MDAnalysis/Makefile @@ -0,0 +1,31 @@ +# $FreeBSD$ + +PORTNAME= MDAnalysis +DISTVERSION= 0.18.0 +CATEGORIES= science python +MASTER_SITES= CHEESESHOP +PKGNAMEPREFIX= ${PYTHON_PKGNAMEPREFIX} + +MAINTAINER= yuri@FreeBSD.org +COMMENT= Python library to analyze molecular dynamics trajectories + +LICENSE= GPLv2 +LICENSE_FILE= ${WRKSRC}/LICENSE + +BUILD_DEPENDS= ${PYNUMPY} +RUN_DEPENDS= ${PYNUMPY} \ + ${PYTHON_PKGNAMEPREFIX}biopython>=1.59:biology/py-biopython@${FLAVOR} \ + ${PYTHON_PKGNAMEPREFIX}duecredit>0:textproc/py-duecredit@${FLAVOR} \ + ${PYTHON_PKGNAMEPREFIX}GridDataFormats>=0.4.0:math/py-GridDataFormats@${FLAVOR} \ + ${PYTHON_PKGNAMEPREFIX}gsd>=1.4.0:science/py-gsd@${FLAVOR} \ + ${PYTHON_PKGNAMEPREFIX}joblib>0:devel/py-joblib@${FLAVOR} \ + ${PYTHON_PKGNAMEPREFIX}matplotlib>=1.5.1:math/py-matplotlib@${FLAVOR} \ + ${PYTHON_PKGNAMEPREFIX}mmtf-python>=1.0.0:science/py-mmtf-python@${FLAVOR} \ + ${PYTHON_PKGNAMEPREFIX}networkx>=1.0:math/py-networkx@${FLAVOR} \ + ${PYTHON_PKGNAMEPREFIX}scipy>0:science/py-scipy@${FLAVOR} \ + ${PYTHON_PKGNAMEPREFIX}six>=1.4.0:devel/py-six@${FLAVOR} + +USES= python +USE_PYTHON= distutils autoplist + +.include <bsd.port.mk> diff --git a/science/py-MDAnalysis/distinfo b/science/py-MDAnalysis/distinfo new file mode 100644 index 000000000000..966c1a543004 --- /dev/null +++ b/science/py-MDAnalysis/distinfo @@ -0,0 +1,3 @@ +TIMESTAMP = 1526244200 +SHA256 (MDAnalysis-0.18.0.tar.gz) = a08acea1755112411e7db55e3f282e164b47a59e15794b38744cce6c596f252a +SIZE (MDAnalysis-0.18.0.tar.gz) = 11085390 diff --git a/science/py-MDAnalysis/files/patch-setup.py b/science/py-MDAnalysis/files/patch-setup.py new file mode 100644 index 000000000000..baad2ab31e0e --- /dev/null +++ b/science/py-MDAnalysis/files/patch-setup.py @@ -0,0 +1,11 @@ +--- setup.py.orig 2018-05-13 20:38:06 UTC ++++ setup.py +@@ -253,7 +253,7 @@ def extensions(config): + use_cython = config.get('use_cython', default=not is_release) + use_openmp = config.get('use_openmp', default=True) + +- extra_compile_args = ['-std=c99', '-ffast-math', '-O3', '-funroll-loops'] ++ extra_compile_args = ['-std=c99', '-ffast-math', '-funroll-loops'] + define_macros = [] + if config.get('debug_cflags', default=False): + extra_compile_args.extend(['-Wall', '-pedantic']) diff --git a/science/py-MDAnalysis/pkg-descr b/science/py-MDAnalysis/pkg-descr new file mode 100644 index 000000000000..10858d344efc --- /dev/null +++ b/science/py-MDAnalysis/pkg-descr @@ -0,0 +1,6 @@ +MDAnalysis is an object-oriented Python library to analyze trajectories from +molecular dynamics (MD) simulations in many popular formats. It can write most +of these formats, too, together with atom selections suitable for visualization +or native analysis tools. + +WWW: https://www.mdanalysis.org |