Date: Fri, 15 May 2020 03:33:39 +0000 (UTC) From: Yuri Victorovich <yuri@FreeBSD.org> To: ports-committers@freebsd.org, svn-ports-all@freebsd.org, svn-ports-head@freebsd.org Subject: svn commit: r535261 - in head/science: . py-moltemplate Message-ID: <202005150333.04F3Xdj9042526@repo.freebsd.org>
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Author: yuri Date: Fri May 15 03:33:39 2020 New Revision: 535261 URL: https://svnweb.freebsd.org/changeset/ports/535261 Log: New port: science/py-moltemplate: Tool to prepare simulations of molecules, complex molecular assemblies Added: head/science/py-moltemplate/ head/science/py-moltemplate/Makefile (contents, props changed) head/science/py-moltemplate/distinfo (contents, props changed) head/science/py-moltemplate/pkg-descr (contents, props changed) Modified: head/science/Makefile Modified: head/science/Makefile ============================================================================== --- head/science/Makefile Fri May 15 03:26:04 2020 (r535260) +++ head/science/Makefile Fri May 15 03:33:39 2020 (r535261) @@ -247,6 +247,7 @@ SUBDIR += py-mlpy SUBDIR += py-mmtf-python SUBDIR += py-molmod + SUBDIR += py-moltemplate SUBDIR += py-netCDF4 SUBDIR += py-obspy SUBDIR += py-oddt Added: head/science/py-moltemplate/Makefile ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/py-moltemplate/Makefile Fri May 15 03:33:39 2020 (r535261) @@ -0,0 +1,23 @@ +# $FreeBSD$ + +PORTNAME= moltemplate +DISTVERSION= 2.17.6 +CATEGORIES= science python +MASTER_SITES= CHEESESHOP +PKGNAMEPREFIX= ${PYTHON_PKGNAMEPREFIX} + +MAINTAINER= yuri@FreeBSD.org +COMMENT= Tool to prepare simulations of molecules, complex molecular assemblies + +LICENSE= MIT + +BUILD_DEPENDS= ${PYTHON_PKGNAMEPREFIX}pytest-runner>0:devel/py-pytest-runner@${PY_FLAVOR} +RUN_DEPENDS= ${PYNUMPY} +TEST_DEPENDS= ${PYTHON_PKGNAMEPREFIX}pytest>0:devel/py-pytest@${PY_FLAVOR} + +USES= python +USE_PYTHON= distutils concurrent autoplist + +NO_ARCH= yes + +.include <bsd.port.mk> Added: head/science/py-moltemplate/distinfo ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/py-moltemplate/distinfo Fri May 15 03:33:39 2020 (r535261) @@ -0,0 +1,3 @@ +TIMESTAMP = 1589485935 +SHA256 (moltemplate-2.17.6.tar.gz) = 0b22b33631a4b80e332113bf568939c591da1043770cc536373b8be3b5812659 +SIZE (moltemplate-2.17.6.tar.gz) = 259516 Added: head/science/py-moltemplate/pkg-descr ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/py-moltemplate/pkg-descr Fri May 15 03:33:39 2020 (r535261) @@ -0,0 +1,18 @@ +Moltemplate is a general cross-platform text-based molecule builder for LAMMPS, +an extremely flexible and customizable molecular dynamics engine. + +Moltemplate was designed for inventing new kinds of complex coarse-grained toy +models of molecules, molecular machines, and assemblies. However it is well +suited for preparing realistic all-atom simulations as well. It supports a wide +variety of existing force fields and models including: OPLS, AMBER(GAFF,GAFF2), +COMPASS, LOPLS(2015), EFF, TraPPE(1998), MOLC, mW, ELBA(water), and oxDNA2. +However it can be used to build molecules using any of the force fields (and +atom styles) available in LAMMPS, including new force fields created by +modifying the LAMMPS source code. Molecules can be copied, combined, and linked +together as building-blocks to define new molecules (hierarchically). Once +built, individual molecules and subunits can be customized (atoms, bonds, and +subunits can be moved and deleted). Moltemplate is currently interoperable with: +VMD , PACKMOL , OVITO , CellPACK , VIPSTER , and the ATB molecule server +(by using the ltemplify.py converter). + +WWW: http://www.moltemplate.org/
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