LCPQ
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dft_tools
mirror of https://github.com/triqs/dft_tools
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Code Issues Releases Wiki Activity

Merge remote-tracking branch 'app4triqs-remote/unstable' into unstable

This commit is contained in:
Nils Wentzell 2023-08-23 16:54:42 -04:00
parent fbbba5dc95 72029ee2ba
commit 0c65844c7b
8 changed files with 44 additions and 89 deletions
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7
.github/workflows/build.yml vendored
View File

@ -28,7 +28,7 @@ jobs:
run: >
sudo apt-get update &&
sudo apt-get install lsb-release wget software-properties-common &&
wget -O /tmp/llvm.sh https://apt.llvm.org/llvm.sh && sudo chmod +x /tmp/llvm.sh && sudo /tmp/llvm.sh 13 &&
wget -O /tmp/llvm.sh https://apt.llvm.org/llvm.sh && sudo chmod +x /tmp/llvm.sh && sudo /tmp/llvm.sh 15 &&
sudo apt-get install
clang-15
g++-12
@ -67,6 +67,11 @@ jobs:
pip3 install mako numpy scipy mpi4py
pip3 install -r requirements.txt
- name: add clang cxxflags
if: ${{ contains(matrix.cxx, 'clang') }}
run:
echo "CXXFLAGS=-stdlib=libc++" >> $GITHUB_ENV
- name: Build & Install TRIQS
env:
CC: ${{ matrix.cc }}

1
.gitignore vendored
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@ -1,2 +1,3 @@
compile_commands.json
doc/_autosummary
doc/cpp2rst_generated

16
CMakeLists.txt
View File

@ -74,7 +74,7 @@ endif()
# Documentation
option(Build_Documentation "Build documentation" OFF)
if(Build_Documentation AND NOT PythonSupport)
if(NOT IS_SUBPROJECT AND (Build_Documentation AND NOT PythonSupport))
message(FATAL_ERROR "Build_Documentation=ON requires PythonSupport to be enabled")
endif()
@ -111,16 +111,18 @@ target_compile_options(${PROJECT_NAME}_warnings
$<$<CXX_COMPILER_ID:GNU>:-Wno-comma-subscript>
$<$<CXX_COMPILER_ID:GNU>:-Wshadow=local>
$<$<CXX_COMPILER_ID:GNU>:-Wno-attributes>
$<$<CXX_COMPILER_ID:Clang>:-Wno-deprecated-comma-subscript>
$<$<CXX_COMPILER_ID:Clang>:-Wno-unknown-warning-option>
$<$<CXX_COMPILER_ID:Clang>:-Wshadow>
$<$<CXX_COMPILER_ID:Clang>:-Wno-gcc-compat>
$<$<CXX_COMPILER_ID:Clang>:-Wno-c++20-extensions>
$<$<CXX_COMPILER_ID:Clang,IntelLLVM>:-Wno-deprecated-comma-subscript>
$<$<CXX_COMPILER_ID:Clang,IntelLLVM>:-Wno-unknown-warning-option>
$<$<CXX_COMPILER_ID:Clang,IntelLLVM>:-Wshadow>
$<$<CXX_COMPILER_ID:Clang,IntelLLVM>:-Wno-gcc-compat>
$<$<CXX_COMPILER_ID:Clang,IntelLLVM>:-Wno-c++20-extensions>
$<$<CXX_COMPILER_ID:Clang,IntelLLVM>:-Wno-c++20-compat>
$<$<CXX_COMPILER_ID:AppleClang>:-Wno-deprecated-comma-subscript>
$<$<CXX_COMPILER_ID:AppleClang>:-Wno-unknown-warning-option>
$<$<CXX_COMPILER_ID:AppleClang>:-Wshadow>
$<$<CXX_COMPILER_ID:AppleClang>:-Wno-gcc-compat>
$<$<CXX_COMPILER_ID:AppleClang>:-Wno-c++20-extensions>
$<$<CXX_COMPILER_ID:AppleClang>:-Wno-c++20-compat>
)
# #############
@ -148,7 +150,7 @@ if(PythonSupport)
endif()
# Docs
if(Build_Documentation)
if(NOT IS_SUBPROJECT AND Build_Documentation)
add_subdirectory(doc)
endif()

27
c++/triqs_dft_tools/CMakeLists.txt
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@ -49,7 +49,7 @@ if(ANALYZE_SOURCES)
TARGET ${PROJECT_NAME}_c
COMMAND ${CPPCHECK_EXECUTABLE}
--enable=warning,style,performance,portability
--std=c++20
--std=c++23
--template=gcc
--verbose
--force
@ -64,21 +64,36 @@ if(ANALYZE_SOURCES)
endif()
# ========= Dynamic Analyzer Checks ==========
option(ASAN OFF "Compile library and executables with LLVM Address Sanitizer")
option(UBSAN OFF "Compile library and executables with LLVM Undefined Behavior Sanitizer")
if(ASAN)
if(NOT TARGET asan)
find_package(sanitizer REQUIRED "asan")
find_package(sanitizer REQUIRED COMPONENTS asan)
endif()
target_link_libraries(${PROJECT_NAME}_c PUBLIC $<BUILD_INTERFACE:asan>)
endif()
option(UBSAN OFF "Compile library and executables with LLVM Undefined Behavior Sanitizer")
if(UBSAN)
if(NOT TARGET ubsan)
find_package(sanitizer REQUIRED "ubsan")
find_package(sanitizer REQUIRED COMPONENTS ubsan)
endif()
target_link_libraries(${PROJECT_NAME}_c PUBLIC $<BUILD_INTERFACE:ubsan>)
endif()
option(MSAN OFF "Compile library and executables with LLVM Memory Sanitizer")
if(MSAN)
if(NOT TARGET msan)
find_package(sanitizer REQUIRED COMPONENTS msan)
endif()
target_link_libraries(${PROJECT_NAME}_c PUBLIC $<BUILD_INTERFACE:msan>)
endif()
option(TSAN OFF "Compile library and executables with LLVM Thread Sanitizer")
if(TSAN)
if(NOT TARGET tsan)
find_package(sanitizer REQUIRED COMPONENTS tsan)
endif()
target_link_libraries(${PROJECT_NAME}_c PUBLIC $<BUILD_INTERFACE:tsan>)
endif()

2
deps/CMakeLists.txt vendored
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@ -48,7 +48,7 @@ else()
endif()
# -- Cpp2Py --
if(PythonSupport OR Build_Documentation)
if(PythonSupport OR (NOT IS_SUBPROJECT AND Build_Documentation))
external_dependency(Cpp2Py
GIT_REPO https://github.com/TRIQS/cpp2py
VERSION 2.0

70
packaging/TRIQS-dft_tools-3.0.0-foss-2019a-Python-3.7.2.eb
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@ -1,70 +0,0 @@
easyblock = 'CMakeMake'
name = 'TRIQS-dft_tools'
version = '3.0.0'
versionsuffix = '-Python-%(pyver)s'
homepage = 'https://triqs.github.io/dft_tools/'
description = """
TRIQS (Toolbox for Research on Interacting Quantum Systems) is a
scientific project providing a set of C++ and Python libraries to
develop new tools for the study of interacting quantum systems.
This TRIQS-based-based application is aimed at ab-initio calculations
for correlated materials, combining realistic DFT band-structure calculation
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.
"""
docurls = ['https://triqs.github.io/dft_tools/%(version_major_minor)s.x/']
software_license = 'LicenseGPLv3'
toolchain = {'name': 'foss', 'version': '2019a'}
toolchainopts = {'pic': True, 'usempi': True}
source_urls = ['https://github.com/TRIQS/dft_tools/releases/download/%(version)s/']
sources = ['dft_tools-%(version)s.tar.gz']
checksums = ['PUT HERE THE SHA256 OF THE RELEASE TARBALL']
dependencies = [
('Python', '3.7.2'),
('SciPy-bundle', '2019.03'),
('Boost', '1.70.0'),
('Clang', '8.0.0'),
('GMP', '6.1.2'),
('Mako', '1.0.8'),
('h5py', '2.9.0'),
('TRIQS', '3.0.0', versionsuffix),
]
builddependencies = [
('CMake', '3.13.3')
]
separate_build_dir = True
runtest = 'test'
sanity_check_paths = {
'files': ['bin/dmftproj', 'lib/libtriqs_dft_tools_c.a'],
'dirs': ['include/triqs_dft_tools', 'bin', 'lib', 'share',
'lib/python%(pyshortver)s/site-packages/triqs_dft_tools'],
}
sanity_check_commands = ["python -c 'import triqs_dft_tools'"]
modextrapaths = {
'CPLUS_INCLUDE_PATH': 'include',
'PYTHONPATH': 'lib/python%(pyshortver)s/site-packages',
'CMAKE_PREFIX_PATH': 'lib/cmake/triqs_dft_tools',
}
modextravars = {
'TRIQS_DFT_TOOLS_ROOT': '%(installdir)s',
'TRIQS_DFT_TOOLS_VERSION': '%(version)s',
}
moduleclass = 'phys'

6
packaging/TRIQS-dft_tools-3.1.0-foss-2021b.eb → packaging/TRIQS-dft_tools-3.2.0-foss-2021b.eb
View File

@ -1,7 +1,7 @@
easyblock = 'CMakeMake'
name = 'TRIQS-dft_tools'
version = '3.1.0'
version = '3.2.0'
homepage = 'https://triqs.github.io/dft_tools/'
description = """
@ -27,7 +27,7 @@ toolchainopts = {'pic': True, 'usempi': True}
source_urls = ['https://github.com/TRIQS/dft_tools/releases/download/%(version)s/']
sources = ['dft_tools-%(version)s.tar.gz']
checksums = ['57b7d0fe5a96c5a42bb684c60ca8e136a33e1385bf6cd7e9d1371fa507dc2ec4']
checksums = ['PUT HERE THE SHA256 OF THE RELEASE TARBALL']
dependencies = [
('Python', '3.9.6'),
@ -38,7 +38,7 @@ dependencies = [
('GMP', '6.2.1'),
('HDF5', '1.10.7'),
('Mako', '1.1.4'),
('TRIQS', '3.1.0'),
('TRIQS', '3.2.0'),
]
builddependencies = [

4
share/cmake/extract_flags.cmake
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@ -60,7 +60,9 @@ macro(extract_flags)
endforeach()
get_property_recursive(cxx_features TARGET ${target} PROPERTY INTERFACE_COMPILE_FEATURES)
if(cxx_std_20 IN_LIST cxx_features)
if(cxx_std_23 IN_LIST cxx_features)
set(${target}_CXXFLAGS "${${target}_CXXFLAGS} -std=c++2b")
elseif(cxx_std_20 IN_LIST cxx_features)
set(${target}_CXXFLAGS "${${target}_CXXFLAGS} -std=c++20")
elseif(cxx_std_17 IN_LIST cxx_features)
set(${target}_CXXFLAGS "${${target}_CXXFLAGS} -std=c++17")