svn commit: r535261 - in head/science: . py-moltemplate
Yuri Victorovich
yuri at FreeBSD.org
Fri May 15 03:33:40 UTC 2020
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 at 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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