svn commit: r472591 - in head/science: . dft_tools dft_tools/files
Yuri Victorovich
yuri at FreeBSD.org
Sun Jun 17 02:42:54 UTC 2018
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 at 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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