Merge remote-tracking branch 'app4triqs-remote/3.1.x' into unstable

.github/workflows/build.yml

@@ -14,7 +14,7 @@ jobs:
       matrix:
         include:
           - {os: ubuntu-20.04, cc: gcc-10, cxx: g++-10}
-          - {os: ubuntu-20.04, cc: clang-12, cxx: clang++-12}
+          - {os: ubuntu-20.04, cc: clang-13, cxx: clang++-13}
           - {os: macos-11, cc: gcc-11, cxx: g++-11}
           - {os: macos-11, cc: /usr/local/opt/llvm/bin/clang, cxx: /usr/local/opt/llvm/bin/clang++}
 
@@ -28,18 +28,18 @@ 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 12 &&
+        wget -O /tmp/llvm.sh https://apt.llvm.org/llvm.sh && sudo chmod +x /tmp/llvm.sh && sudo /tmp/llvm.sh 13 &&
         sudo apt-get install
-        clang-12
+        clang-13
         g++-10
         gfortran-10
         hdf5-tools
         libblas-dev
         libboost-dev
-        libclang-12-dev
+        libclang-13-dev
-        libc++-12-dev
+        libc++-13-dev
-        libc++abi-12-dev
+        libc++abi-13-dev
-        libomp-12-dev
+        libomp-13-dev
         libfftw3-dev
         libgfortran5
         libgmp-dev
@@ -49,7 +49,7 @@ jobs:
         openmpi-bin
         openmpi-common
         openmpi-doc
-        python3-clang-12
+        python3-clang-13
         python3-dev
         python3-mako
         python3-matplotlib

Dockerfile

@@ -11,6 +11,6 @@ RUN chown build .
 USER build
 ARG BUILD_ID
 ARG CMAKE_ARGS
-RUN cmake $SRC/$APPNAME -DTRIQS_ROOT=${INSTALL} -DBuild_Deps=Always $CMAKE_ARGS && make -j4 || make -j1 VERBOSE=1
+RUN cmake $SRC/$APPNAME -DTRIQS_ROOT=${INSTALL} $CMAKE_ARGS && make -j4 || make -j1 VERBOSE=1
 USER root
 RUN make install

doc/CMakeLists.txt

@@ -56,7 +56,7 @@ endif()
 add_custom_target(${PROJECT_NAME}_docs_sphinx ALL)
 add_custom_command(
   TARGET ${PROJECT_NAME}_docs_sphinx
-  COMMAND PYTHONPATH=${PROJECT_BINARY_DIR}/python:$ENV{PYTHONPATH} ${SPHINXBUILD_EXECUTABLE} -c . -j8 -b html ${CMAKE_CURRENT_SOURCE_DIR} html
+  COMMAND PYTHONPATH=${PROJECT_BINARY_DIR}/python:$ENV{PYTHONPATH} ${SPHINXBUILD_EXECUTABLE} -j auto -c . -b html ${CMAKE_CURRENT_SOURCE_DIR} html
 )
 
 option(Sphinx_Only "When building the documentation, skip the Python Modules and the generation of C++ Api and example outputs" OFF)

doc/ChangeLog.md

@@ -2,8 +2,13 @@
 
 # Changelog
 
-## Version 3.0.0
+## Version 3.1.0
 
+DFTTools Version 3.1.0 is a major release that
+release for TRIQS version 3.1.0.
+
+
+## Version 3.0.0
 
 DFTTools Version 3.0.0 is a major release that
 

doc/_templates/autosummary_class_template.rst

@@ -0,0 +1,29 @@
+{{ fullname | escape | underline }}
+
+.. currentmodule:: {{ module }}
+
+.. autoclass:: {{ objname }}
+
+{% block methods %}
+{% if methods %}
+.. rubric:: {{ _('Methods') }}
+
+.. autosummary::
+    :toctree:                             
+    {% for item in methods %}
+      ~{{ name }}.{{ item }}
+    {%- endfor %}
+{% endif %}
+{% endblock %}
+
+{% block attributes %}
+{% if attributes %}
+.. rubric:: {{ _('Attributes') }}
+
+.. autosummary::
+    :toctree:                             
+    {% for item in attributes %}
+      ~{{ name }}.{{ item }}
+    {%- endfor %}
+{% endif %}
+{% endblock %}

doc/_templates/autosummary_module_template.rst

@@ -0,0 +1,68 @@
+{{ fullname | escape | underline}}
+
+.. automodule:: {{ fullname }}
+
+{% block functions %}
+{% if functions %}
+.. rubric:: Functions
+
+.. autosummary::
+    :toctree:                             
+    {% for item in functions %}
+    {{ item }}
+    {%- endfor %}
+{% endif %}
+{% endblock %}
+
+{% block attributes %}
+{% if attributes %}
+.. rubric:: Module Attributes
+
+.. autosummary::
+    :toctree:                             
+    {% for item in attributes %}
+    {{ item }}
+    {%- endfor %}
+{% endif %}
+{% endblock %}
+
+{% block classes %}
+{% if classes %}
+.. rubric:: {{ _('Classes') }}
+
+.. autosummary::
+    :toctree:                                         
+    :template: autosummary_class_template.rst
+    {% for item in classes %}
+    {{ item }}
+    {%- endfor %}
+{% endif %}
+{% endblock %}
+
+{% block exceptions %}
+{% if exceptions %}
+.. rubric:: {{ _('Exceptions') }}
+
+.. autosummary::
+    :toctree:                                       
+    {% for item in exceptions %}
+    {{ item }}
+    {%- endfor %}
+{% endif %}
+{% endblock %}
+
+{% block modules %}
+{% if modules %}
+.. rubric:: Modules
+
+.. autosummary::
+    :toctree:
+    :template: autosummary_module_template.rst 
+    :recursive:
+
+    {% for item in modules %}
+    {{ item }}
+    {%- endfor %}
+{% endif %}
+{% endblock %}
+

doc/conf.py.in

@@ -7,6 +7,9 @@ sys.path.insert(0, "@CMAKE_CURRENT_SOURCE_DIR@/sphinxext")
 sys.path.insert(0, "@CMAKE_CURRENT_SOURCE_DIR@/sphinxext/numpydoc")
 sys.path.insert(0, "@CMAKE_BINARY_DIR@/python")
 
+# exclude these folders from scanning by sphinx
+exclude_patterns = ['_templates']
+
 extensions = ['sphinx.ext.autodoc',
               'sphinx.ext.mathjax',
               'sphinx.ext.intersphinx',
@@ -42,6 +45,10 @@ pygments_style = 'sphinx'
 
 source_suffix = '.rst'
 
+# Turn on sphinx.ext.autosummary
+autosummary_generate = True
+autosummary_imported_members=False
+
 project = 'TRIQS DFTTools'
 version = '@PROJECT_VERSION@'
 
@@ -69,7 +76,7 @@ html_theme_options = {
     # Toc options
     'collapse_navigation': False,
     'sticky_navigation': True,
-    'navigation_depth': 4,
+    'navigation_depth': 5,
     'includehidden': True,
     'titles_only': False
 }

packaging/TRIQS-dft_tools-3.1.0-foss-2021b.eb

@@ -0,0 +1,70 @@
+easyblock = 'CMakeMake'
+
+name = 'TRIQS-dft_tools'
+version = '3.1.0'
+
+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': '2021b'}
+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', '3.9.6'),
+    ('SciPy-bundle', '2021.10'),
+    ('Boost', '1.77.0'),
+    ('Clang', '13.0.1'),
+    ('Clang-Python-bindings', '13.0.1'),
+    ('GMP', '6.2.1'),
+    ('HDF5', '1.10.7'),
+    ('Mako', '1.1.4'),
+    ('TRIQS', '3.1.0'),
+]
+
+builddependencies = [
+    ('CMake', '3.22.1')
+]
+
+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'

packaging/conda/meta.yaml

@@ -1,4 +1,4 @@
-{% set version = "3.0.0" %}
+{% set version = "3.1.0" %}
 
 package:
   name: triqs_dft_tools

share/cmake/Modules/FindSphinx.cmake

@@ -32,6 +32,6 @@ else()
 endif ()
 
 include(FindPackageHandleStandardArgs)
-FIND_PACKAGE_HANDLE_STANDARD_ARGS(SPHINX DEFAULT_MSG SPHINXBUILD_EXECUTABLE)
+FIND_PACKAGE_HANDLE_STANDARD_ARGS(Sphinx DEFAULT_MSG SPHINXBUILD_EXECUTABLE)
 
 mark_as_advanced( SPHINXBUILD_EXECUTABLE )

share/triqs_dft_toolsvars.sh.in

@@ -2,9 +2,7 @@
 
 export @PROJECT_NAME@_ROOT=@CMAKE_INSTALL_PREFIX@
 
-export CPLUS_INCLUDE_PATH=@CMAKE_INSTALL_PREFIX@/include:$CPLUS_INCLUDE_PATH
 export PATH=@CMAKE_INSTALL_PREFIX@/bin:$PATH
-export LIBRARY_PATH=@CMAKE_INSTALL_PREFIX@/lib:$LIBRARY_PATH 
 export LD_LIBRARY_PATH=@CMAKE_INSTALL_PREFIX@/lib:$LD_LIBRARY_PATH 
 export CMAKE_PREFIX_PATH=@CMAKE_INSTALL_PREFIX@:$CMAKE_PREFIX_PATH
 @EXPORT_PYTHON_PATH@