Date: Sun, 17 Jun 2018 02:42:52 +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: r472591 - in head/science: . dft_tools dft_tools/files Message-ID: <201806170242.w5H2gqWn073849@repo.freebsd.org>
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Author: yuri Date: Sun Jun 17 02:42:52 2018 New Revision: 472591 URL: https://svnweb.freebsd.org/changeset/ports/472591 Log: New port: science/dft_tools: Interface to DFT codes in TRIQS Added: head/science/dft_tools/ head/science/dft_tools/Makefile (contents, props changed) head/science/dft_tools/distinfo (contents, props changed) head/science/dft_tools/files/ head/science/dft_tools/files/patch-CMakeLists.txt (contents, props changed) head/science/dft_tools/pkg-descr (contents, props changed) head/science/dft_tools/pkg-plist (contents, props changed) Modified: head/science/Makefile Modified: head/science/Makefile ============================================================================== --- head/science/Makefile Sun Jun 17 02:29:05 2018 (r472590) +++ head/science/Makefile Sun Jun 17 02:42:52 2018 (r472591) @@ -48,6 +48,7 @@ SUBDIR += crf++ SUBDIR += dcl SUBDIR += devisor + SUBDIR += dft_tools SUBDIR += dkh SUBDIR += dlib-cpp SUBDIR += dlpoly-classic Added: head/science/dft_tools/Makefile ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/dft_tools/Makefile Sun Jun 17 02:42:52 2018 (r472591) @@ -0,0 +1,37 @@ +# $FreeBSD$ + +PORTNAME= dft_tools +DISTVERSION= 1.5 +CATEGORIES= science + +MAINTAINER= yuri@FreeBSD.org +COMMENT= Interface to DFT codes in TRIQS + +LICENSE= GPLv3 + +BUILD_DEPENDS= boost-libs>=1.53:devel/boost-libs \ + googletest>0:devel/googletest # not needed: https://github.com/TRIQS/dft_tools/issues/95 +LIB_DEPENDS= libcpp2py.so:devel/cpp2py \ + libfftw3.so:math/fftw3 \ + libgmpxx.so:math/gmp \ + libhdf5.so:science/hdf5 \ + libmpi.so:net/openmpi \ + libopenblas.so:math/openblas \ + libsz.so:science/szip \ + libtriqs.so:science/triqs + +USES= cmake:outsource,noninja fortran gettext-runtime python:-2.7 +USE_GITHUB= yes +GH_ACCOUNT= TRIQS + +# Use the same compiler as science/triqs +LLVM_VER= 60 +BUILD_DEPENDS+= clang${LLVM_VER}:devel/llvm${LLVM_VER} +CPP= clang-cpp${LLVM_VER} +CC= clang${LLVM_VER} +CXX= clang++${LLVM_VER} + +post-install: + @cd ${STAGEDIR}${PREFIX} && ${REINPLACE_CMD} -i '' -e 's|#!/bin/bash|#!/bin/sh|' bin/plovasp bin/vasp_dmft + +.include <bsd.port.mk> Added: head/science/dft_tools/distinfo ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/dft_tools/distinfo Sun Jun 17 02:42:52 2018 (r472591) @@ -0,0 +1,3 @@ +TIMESTAMP = 1529199984 +SHA256 (TRIQS-dft_tools-1.5_GH0.tar.gz) = ca10069c5b766092d289b07d0d36a19dfed7a7f5512fe62607334387422329ac +SIZE (TRIQS-dft_tools-1.5_GH0.tar.gz) = 2808644 Added: head/science/dft_tools/files/patch-CMakeLists.txt ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/dft_tools/files/patch-CMakeLists.txt Sun Jun 17 02:42:52 2018 (r472591) @@ -0,0 +1,11 @@ +--- CMakeLists.txt.orig 2018-06-17 01:47:39 UTC ++++ CMakeLists.txt +@@ -16,7 +16,7 @@ project(dft_tools C CXX Fortran) + set(BUILD_SHARED_LIBS ON) + + # Load TRIQS and Cpp2Py +-find_package(TRIQS 1.5 EXACT REQUIRED) ++find_package(TRIQS REQUIRED) + find_package(Cpp2Py REQUIRED) + + if (NOT ${TRIQS_WITH_PYTHON_SUPPORT}) Added: head/science/dft_tools/pkg-descr ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/dft_tools/pkg-descr Sun Jun 17 02:42:52 2018 (r472591) @@ -0,0 +1,10 @@ +TRIQS-based-based application is aimed at ab-initio calculations for correlated +materials, combining realistic DFT band-structure calculations with the +dynamical mean-field theory. Together with the necessary tools to perform the +DMFT self-consistency loop for realistic multi-band problems, the package +provides a full-fledged charge self-consistent interface to the Wien2K package. +In addition, if Wien2k is not available, it provides a generic interface for +one-shot DFT+DMFT calculations, where only the single-particle Hamiltonian in +orbital space has to be provided. + +WWW: https://triqs.github.io/dft_tools/master Added: head/science/dft_tools/pkg-plist ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/dft_tools/pkg-plist Sun Jun 17 02:42:52 2018 (r472591) @@ -0,0 +1,34 @@ +bin/dmftproj +bin/plovasp +bin/vasp_dmft +lib/libatm_c.so +lib/python2.7/site-packages/triqs_dft_tools/__init__.py +lib/python2.7/site-packages/triqs_dft_tools/block_structure.py +lib/python2.7/site-packages/triqs_dft_tools/clear_h5_output.py +lib/python2.7/site-packages/triqs_dft_tools/converters/__init__.py +lib/python2.7/site-packages/triqs_dft_tools/converters/converter_tools.py +lib/python2.7/site-packages/triqs_dft_tools/converters/hk_converter.py +lib/python2.7/site-packages/triqs_dft_tools/converters/plovasp/__init__.py +lib/python2.7/site-packages/triqs_dft_tools/converters/plovasp/atm.so +lib/python2.7/site-packages/triqs_dft_tools/converters/plovasp/converter.py +lib/python2.7/site-packages/triqs_dft_tools/converters/plovasp/elstruct.py +lib/python2.7/site-packages/triqs_dft_tools/converters/plovasp/inpconf.py +lib/python2.7/site-packages/triqs_dft_tools/converters/plovasp/plotools.py +lib/python2.7/site-packages/triqs_dft_tools/converters/plovasp/proj_group.py +lib/python2.7/site-packages/triqs_dft_tools/converters/plovasp/proj_shell.py +lib/python2.7/site-packages/triqs_dft_tools/converters/plovasp/sc_dmft.py +lib/python2.7/site-packages/triqs_dft_tools/converters/plovasp/vaspio.py +lib/python2.7/site-packages/triqs_dft_tools/converters/vasp_converter.py +lib/python2.7/site-packages/triqs_dft_tools/converters/wannier90_converter.py +lib/python2.7/site-packages/triqs_dft_tools/converters/wien2k_converter.py +lib/python2.7/site-packages/triqs_dft_tools/sumk_dft.py +lib/python2.7/site-packages/triqs_dft_tools/sumk_dft_tools.py +lib/python2.7/site-packages/triqs_dft_tools/symmetry.py +lib/python2.7/site-packages/triqs_dft_tools/trans_basis.py +lib/python2.7/site-packages/triqs_dft_tools/update_archive.py +lib/python2.7/site-packages/triqs_dft_tools/version.py +share/triqs/Wien2k_SRC_files/SRC_templates/case.cf_f_mm2 +share/triqs/Wien2k_SRC_files/SRC_templates/case.cf_p_cubic +share/triqs/Wien2k_SRC_files/SRC_templates/case.indmftpr +share/triqs/Wien2k_SRC_files/SRC_templates/run_triqs +share/triqs/Wien2k_SRC_files/SRC_templates/runsp_triqs
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