mirror of https://github.com/triqs/dft_tools
Merge remote-tracking branch 'app4triqs-remote/3.1.x' into unstable
This commit is contained in:
Nils Wentzell
commit
58298e35ea
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@ -14,7 +14,7 @@ jobs:
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matrix:
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include:
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- {os: ubuntu-20.04, cc: gcc-10, cxx: g++-10}
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- {os: ubuntu-20.04, cc: clang-12, cxx: clang++-12}
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- {os: ubuntu-20.04, cc: clang-13, cxx: clang++-13}
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- {os: macos-11, cc: gcc-11, cxx: g++-11}
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- {os: macos-11, cc: /usr/local/opt/llvm/bin/clang, cxx: /usr/local/opt/llvm/bin/clang++}
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@ -28,18 +28,18 @@ jobs:
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run: >
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sudo apt-get update &&
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sudo apt-get install lsb-release wget software-properties-common &&
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wget -O /tmp/llvm.sh https://apt.llvm.org/llvm.sh && sudo chmod +x /tmp/llvm.sh && sudo /tmp/llvm.sh 12 &&
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wget -O /tmp/llvm.sh https://apt.llvm.org/llvm.sh && sudo chmod +x /tmp/llvm.sh && sudo /tmp/llvm.sh 13 &&
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sudo apt-get install
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clang-12
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clang-13
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g++-10
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gfortran-10
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hdf5-tools
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libblas-dev
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libboost-dev
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libclang-12-dev
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libc++-12-dev
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libc++abi-12-dev
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libomp-12-dev
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libclang-13-dev
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libc++-13-dev
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libc++abi-13-dev
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libomp-13-dev
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libfftw3-dev
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libgfortran5
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libgmp-dev
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@ -49,7 +49,7 @@ jobs:
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openmpi-bin
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openmpi-common
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openmpi-doc
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python3-clang-12
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python3-clang-13
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python3-dev
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python3-mako
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python3-matplotlib
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@ -11,6 +11,6 @@ RUN chown build .
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USER build
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ARG BUILD_ID
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ARG CMAKE_ARGS
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RUN cmake $SRC/$APPNAME -DTRIQS_ROOT=${INSTALL} -DBuild_Deps=Always $CMAKE_ARGS && make -j4 || make -j1 VERBOSE=1
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RUN cmake $SRC/$APPNAME -DTRIQS_ROOT=${INSTALL} $CMAKE_ARGS && make -j4 || make -j1 VERBOSE=1
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USER root
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RUN make install
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@ -56,7 +56,7 @@ endif()
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add_custom_target(${PROJECT_NAME}_docs_sphinx ALL)
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add_custom_command(
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TARGET ${PROJECT_NAME}_docs_sphinx
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COMMAND PYTHONPATH=${PROJECT_BINARY_DIR}/python:$ENV{PYTHONPATH} ${SPHINXBUILD_EXECUTABLE} -c . -j8 -b html ${CMAKE_CURRENT_SOURCE_DIR} html
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COMMAND PYTHONPATH=${PROJECT_BINARY_DIR}/python:$ENV{PYTHONPATH} ${SPHINXBUILD_EXECUTABLE} -j auto -c . -b html ${CMAKE_CURRENT_SOURCE_DIR} html
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)
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option(Sphinx_Only "When building the documentation, skip the Python Modules and the generation of C++ Api and example outputs" OFF)
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@ -2,8 +2,13 @@
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# Changelog
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## Version 3.0.0
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## Version 3.1.0
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DFTTools Version 3.1.0 is a major release that
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release for TRIQS version 3.1.0.
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## Version 3.0.0
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DFTTools Version 3.0.0 is a major release that
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@ -0,0 +1,29 @@
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{{ fullname | escape | underline }}
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.. currentmodule:: {{ module }}
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.. autoclass:: {{ objname }}
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{% block methods %}
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{% if methods %}
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.. rubric:: {{ _('Methods') }}
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.. autosummary::
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:toctree:
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{% for item in methods %}
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~{{ name }}.{{ item }}
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{%- endfor %}
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{% endif %}
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{% endblock %}
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{% block attributes %}
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{% if attributes %}
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.. rubric:: {{ _('Attributes') }}
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.. autosummary::
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:toctree:
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{% for item in attributes %}
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~{{ name }}.{{ item }}
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{%- endfor %}
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{% endif %}
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{% endblock %}
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@ -0,0 +1,68 @@
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{{ fullname | escape | underline}}
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.. automodule:: {{ fullname }}
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{% block functions %}
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{% if functions %}
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.. rubric:: Functions
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.. autosummary::
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:toctree:
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{% for item in functions %}
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{{ item }}
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{%- endfor %}
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{% endif %}
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{% endblock %}
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{% block attributes %}
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{% if attributes %}
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.. rubric:: Module Attributes
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.. autosummary::
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:toctree:
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{% for item in attributes %}
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{{ item }}
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{%- endfor %}
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{% endif %}
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{% endblock %}
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{% block classes %}
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{% if classes %}
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.. rubric:: {{ _('Classes') }}
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.. autosummary::
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:toctree:
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:template: autosummary_class_template.rst
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{% for item in classes %}
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{{ item }}
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{%- endfor %}
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{% endif %}
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{% endblock %}
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{% block exceptions %}
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{% if exceptions %}
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.. rubric:: {{ _('Exceptions') }}
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.. autosummary::
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:toctree:
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{% for item in exceptions %}
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{{ item }}
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{%- endfor %}
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{% endif %}
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{% endblock %}
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{% block modules %}
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{% if modules %}
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.. rubric:: Modules
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.. autosummary::
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:toctree:
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:template: autosummary_module_template.rst
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:recursive:
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{% for item in modules %}
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{{ item }}
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{%- endfor %}
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{% endif %}
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{% endblock %}
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@ -7,6 +7,9 @@ sys.path.insert(0, "@CMAKE_CURRENT_SOURCE_DIR@/sphinxext")
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sys.path.insert(0, "@CMAKE_CURRENT_SOURCE_DIR@/sphinxext/numpydoc")
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sys.path.insert(0, "@CMAKE_BINARY_DIR@/python")
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# exclude these folders from scanning by sphinx
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exclude_patterns = ['_templates']
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extensions = ['sphinx.ext.autodoc',
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'sphinx.ext.mathjax',
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'sphinx.ext.intersphinx',
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@ -42,6 +45,10 @@ pygments_style = 'sphinx'
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source_suffix = '.rst'
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# Turn on sphinx.ext.autosummary
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autosummary_generate = True
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autosummary_imported_members=False
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project = 'TRIQS DFTTools'
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version = '@PROJECT_VERSION@'
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@ -69,7 +76,7 @@ html_theme_options = {
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# Toc options
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'collapse_navigation': False,
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'sticky_navigation': True,
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'navigation_depth': 4,
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'navigation_depth': 5,
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'includehidden': True,
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'titles_only': False
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}
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@ -0,0 +1,70 @@
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easyblock = 'CMakeMake'
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name = 'TRIQS-dft_tools'
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version = '3.1.0'
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homepage = 'https://triqs.github.io/dft_tools/'
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description = """
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TRIQS (Toolbox for Research on Interacting Quantum Systems) is a
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scientific project providing a set of C++ and Python libraries to
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develop new tools for the study of interacting quantum systems.
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This TRIQS-based-based application is aimed at ab-initio calculations
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for correlated materials, combining realistic DFT band-structure calculation
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with the dynamical mean-field theory. Together with the necessary tools to
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perform the DMFT self-consistency loop for realistic multi-band problems,
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the package provides a full-fledged charge self-consistent interface to the
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Wien2K package. In addition, if Wien2k is not available, it provides a generic
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interface for one-shot DFT+DMFT calculations, where only the single-particle
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Hamiltonian in orbital space has to be provided.
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"""
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docurls = ['https://triqs.github.io/dft_tools/%(version_major_minor)s.x/']
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software_license = 'LicenseGPLv3'
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toolchain = {'name': 'foss', 'version': '2021b'}
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toolchainopts = {'pic': True, 'usempi': True}
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source_urls = ['https://github.com/TRIQS/dft_tools/releases/download/%(version)s/']
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sources = ['dft_tools-%(version)s.tar.gz']
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checksums = ['PUT HERE THE SHA256 OF THE RELEASE TARBALL']
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dependencies = [
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('Python', '3.9.6'),
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('SciPy-bundle', '2021.10'),
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('Boost', '1.77.0'),
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('Clang', '13.0.1'),
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('Clang-Python-bindings', '13.0.1'),
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('GMP', '6.2.1'),
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('HDF5', '1.10.7'),
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('Mako', '1.1.4'),
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('TRIQS', '3.1.0'),
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]
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builddependencies = [
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('CMake', '3.22.1')
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]
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separate_build_dir = True
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runtest = 'test'
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sanity_check_paths = {
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'files': ['bin/dmftproj', 'lib/libtriqs_dft_tools_c.a'],
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'dirs': ['include/triqs_dft_tools', 'bin', 'lib', 'share',
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'lib/python%(pyshortver)s/site-packages/triqs_dft_tools'],
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}
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sanity_check_commands = ["python -c 'import triqs_dft_tools'"]
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modextrapaths = {
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'CPLUS_INCLUDE_PATH': 'include',
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'PYTHONPATH': 'lib/python%(pyshortver)s/site-packages',
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'CMAKE_PREFIX_PATH': 'lib/cmake/triqs_dft_tools',
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}
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modextravars = {
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'TRIQS_DFT_TOOLS_ROOT': '%(installdir)s',
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'TRIQS_DFT_TOOLS_VERSION': '%(version)s',
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}
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moduleclass = 'phys'
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@ -1,4 +1,4 @@
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{% set version = "3.0.0" %}
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{% set version = "3.1.0" %}
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package:
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name: triqs_dft_tools
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|
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@ -32,6 +32,6 @@ else()
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endif ()
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include(FindPackageHandleStandardArgs)
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FIND_PACKAGE_HANDLE_STANDARD_ARGS(SPHINX DEFAULT_MSG SPHINXBUILD_EXECUTABLE)
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FIND_PACKAGE_HANDLE_STANDARD_ARGS(Sphinx DEFAULT_MSG SPHINXBUILD_EXECUTABLE)
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mark_as_advanced( SPHINXBUILD_EXECUTABLE )
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|
|
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@ -2,9 +2,7 @@
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export @PROJECT_NAME@_ROOT=@CMAKE_INSTALL_PREFIX@
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export CPLUS_INCLUDE_PATH=@CMAKE_INSTALL_PREFIX@/include:$CPLUS_INCLUDE_PATH
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export PATH=@CMAKE_INSTALL_PREFIX@/bin:$PATH
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export LIBRARY_PATH=@CMAKE_INSTALL_PREFIX@/lib:$LIBRARY_PATH
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export LD_LIBRARY_PATH=@CMAKE_INSTALL_PREFIX@/lib:$LD_LIBRARY_PATH
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export CMAKE_PREFIX_PATH=@CMAKE_INSTALL_PREFIX@:$CMAKE_PREFIX_PATH
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@EXPORT_PYTHON_PATH@
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|
|
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