Index: head/science/py-moltemplate/Makefile =================================================================== --- head/science/py-moltemplate/Makefile (revision 545490) +++ head/science/py-moltemplate/Makefile (revision 545491) @@ -1,23 +1,25 @@ # $FreeBSD$ PORTNAME= moltemplate -DISTVERSION= 2.18.2 +DISTVERSION= 2.18.3 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} +RUN_DEPENDS= ${PYNUMPY} \ + bash:shells/bash TEST_DEPENDS= ${PYTHON_PKGNAMEPREFIX}pytest>0:devel/py-pytest@${PY_FLAVOR} -USES= python +USES= python shebangfix +SHEBANG_FILES= moltemplate/scripts/molc.sh USE_PYTHON= distutils concurrent autoplist NO_ARCH= yes .include Index: head/science/py-moltemplate/distinfo =================================================================== --- head/science/py-moltemplate/distinfo (revision 545490) +++ head/science/py-moltemplate/distinfo (revision 545491) @@ -1,3 +1,3 @@ -TIMESTAMP = 1596129638 -SHA256 (moltemplate-2.18.2.tar.gz) = 2f1914f7fc96daa84af5fc3a9b790285cf31b4e08678958341e8ff97491887dd -SIZE (moltemplate-2.18.2.tar.gz) = 262989 +TIMESTAMP = 1597893313 +SHA256 (moltemplate-2.18.3.tar.gz) = acd165d14b0790b020b0647e1e6c49687e4e127b13a976e88e418e86f819f6e8 +SIZE (moltemplate-2.18.3.tar.gz) = 265763 Index: head/science/py-moltemplate/pkg-descr =================================================================== --- head/science/py-moltemplate/pkg-descr (revision 545490) +++ head/science/py-moltemplate/pkg-descr (revision 545491) @@ -1,18 +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/ +WWW: https://www.moltemplate.org/