diff --git a/MOVED b/MOVED index d2f95c93646e..614170eb0b49 100644 --- a/MOVED +++ b/MOVED @@ -4223,3 +4223,4 @@ www/py-flask-security||2025-03-31|Has expired: Depends on expired devel/py-pytes devel/py-aiocontextvars||2025-03-31|Has expired: Depends on expired devel/py-pytest-runner finance/odoo||2025-03-31|Has expired: Depends on expired print/py-pypdf2 converters/libutf-8||2025-03-31|Has expired: Upstream disapeared and distfile is no more available +science/py-moltemplate||2025-03-31|Has expired: Depends on expired devel/py-pytest-runner diff --git a/science/Makefile b/science/Makefile index c35f2114c848..d019239960f4 100644 --- a/science/Makefile +++ b/science/Makefile @@ -374,7 +374,6 @@ SUBDIR += py-mmcif SUBDIR += py-mmtf-python SUBDIR += py-molmod - SUBDIR += py-moltemplate SUBDIR += py-mp-api SUBDIR += py-mpcontribs-client SUBDIR += py-mplhep diff --git a/science/py-moltemplate/Makefile b/science/py-moltemplate/Makefile deleted file mode 100644 index e0d41c2bbe4e..000000000000 --- a/science/py-moltemplate/Makefile +++ /dev/null @@ -1,47 +0,0 @@ -PORTNAME= moltemplate -DISTVERSIONPREFIX= v -DISTVERSION= 2.22.0 -PORTREVISION= 1 -CATEGORIES= science python -PKGNAMEPREFIX= ${PYTHON_PKGNAMEPREFIX} - -MAINTAINER= yuri@FreeBSD.org -COMMENT= Tool to prepare simulations of molecules, complex molecular assemblies -WWW= https://www.moltemplate.org/ \ - https://github.com/jewettaij/moltemplate - -LICENSE= MIT -LICENSE_FILE= ${WRKSRC}/LICENSE.md - -DEPRECATED= Depends on expired devel/py-pytest-runner -EXPIRATION_DATE=2025-03-31 - -BUILD_DEPENDS= ${PYTHON_PKGNAMEPREFIX}pytest-runner>0:devel/py-pytest-runner@${PY_FLAVOR} -RUN_DEPENDS= ${PYNUMPY} \ - bash:shells/bash -TEST_DEPENDS= shunit2>0:devel/shunit2 - -USES= python shebangfix -USE_PYTHON= distutils concurrent autoplist - -USE_GITHUB= yes -GH_ACCOUNT= jewettaij - -SHEBANG_FILES= moltemplate/scripts/molc.sh #shunit2/shunit2 - -NO_ARCH= yes - -BINARY_ALIAS= python3=${PYTHON_CMD} - -TEST_ENV= ${MAKE_ENV} PYTHONPATH=${STAGEDIR}${PYTHONPREFIX_SITELIBDIR} PATH=${STAGEDIR}${LOCALBASE}/bin:${PATH} - -do-test: # testsuite instructions: https://github.com/jewettaij/moltemplate/issues/65#issuecomment-1022740972 - @cd ${WRKSRC} && \ - ([ -e shunit2 ] || (${MKDIR} tests/shunit2 && ${RM} tests/shunit2/shunit2 && ${LN} -s ${LOCALBASE}/bin/shunit2 tests/shunit2/shunit2)) && \ - ${SETENV} ${TEST_ENV} bash tests/test_read_coords_pdb.sh && \ - ${SETENV} ${TEST_ENV} bash tests/test_ltemplify.sh && \ - ${SETENV} ${TEST_ENV} bash tests/test_oplsaa.sh && \ - ${SETENV} ${TEST_ENV} bash tests/test_compass.sh && \ - ${SETENV} ${TEST_ENV} python3 tests/test_genpoly_lt.py - -.include diff --git a/science/py-moltemplate/distinfo b/science/py-moltemplate/distinfo deleted file mode 100644 index d78bf36bcf8f..000000000000 --- a/science/py-moltemplate/distinfo +++ /dev/null @@ -1,3 +0,0 @@ -TIMESTAMP = 1733724285 -SHA256 (jewettaij-moltemplate-v2.22.0_GH0.tar.gz) = d262abb8d105118417ebb607ac8a1d2bafcb867985f606dc4c0a499789a35a09 -SIZE (jewettaij-moltemplate-v2.22.0_GH0.tar.gz) = 9626611 diff --git a/science/py-moltemplate/pkg-descr b/science/py-moltemplate/pkg-descr deleted file mode 100644 index f56ed6c748cd..000000000000 --- a/science/py-moltemplate/pkg-descr +++ /dev/null @@ -1,16 +0,0 @@ -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).