Merge remote-tracking branch 'app4triqs-remote/3.0.x' into unstable

.github/workflows/build.yml

@@ -0,0 +1,89 @@
+name: build
+
+on:
+  push:
+    branches: [ unstable ]
+  pull_request:
+    branches: [ unstable ]
+
+jobs:
+  build:
+
+    strategy:
+      matrix:
+        include:
+          - {os: ubuntu-20.04, cc: gcc-10, cxx: g++-10}
+          - {os: ubuntu-20.04, cc: clang-10, cxx: clang++-10}
+          - {os: macos-10.15, cc: gcc-10, cxx: g++-10}
+          - {os: macos-10.15, cc: /usr/local/opt/llvm/bin/clang, cxx: /usr/local/opt/llvm/bin/clang++}
+
+    runs-on: ${{ matrix.os }}
+
+    steps:
+    - uses: actions/checkout@v2
+
+    - name: Install ubuntu dependencies
+      if: matrix.os == 'ubuntu-20.04'
+      run: >
+        sudo apt-get install
+        clang-10
+        g++-10
+        gfortran
+        hdf5-tools
+        libblas-dev
+        libboost-dev
+        libclang-10-dev
+        libc++-10-dev
+        libc++abi-10-dev
+        libfftw3-dev
+        libgfortran4
+        libgmp-dev
+        libhdf5-dev
+        liblapack-dev
+        libopenmpi-dev
+        openmpi-bin
+        openmpi-common
+        openmpi-doc
+        python3-clang-10
+        python3-dev
+        python3-mako
+        python3-matplotlib
+        python3-mpi4py
+        python3-numpy
+        python3-pip
+        python3-scipy
+        python3-sphinx
+        python3-nbsphinx
+
+    - name: Install homebrew dependencies
+      if: matrix.os == 'macos-10.15'
+      run: |
+        brew install gcc@10 llvm@10 boost fftw hdf5 open-mpi openblas numpy scipy mpi4py
+        pip3 install mako
+        pip3 install -r requirements.txt
+
+    - name: Build & Install TRIQS
+      env:
+        CC: ${{ matrix.cc }}
+        CXX: ${{ matrix.cxx }}
+      run: |
+        git clone https://github.com/TRIQS/triqs --branch unstable
+        mkdir triqs/build && cd triqs/build
+        cmake .. -DBuild_Tests=OFF -DCMAKE_INSTALL_PREFIX=$HOME/install
+        make -j1 install VERBOSE=1
+        cd ../
+
+    - name: Build dft_tools
+      env:
+        CC: ${{ matrix.cc }}
+        CXX: ${{ matrix.cxx }}
+      run: |
+        source $HOME/install/share/triqsvars.sh
+        mkdir build && cmake -B build
+        cmake --build build -j2
+
+    - name: Test dft_tools
+      run: |
+        source $HOME/install/share/triqsvars.sh
+        cd build
+        ctest -j2 --output-on-failure

.travis.yml

@@ -1,34 +0,0 @@
-
-language: cpp
-sudo: required
-dist: bionic
-
-compiler:
-  - gcc
-  - clang
-
-before_install:
-  - sudo apt-get update
-  - sudo apt-get install -y --allow-unauthenticated libblas-dev libboost-all-dev libfftw3-dev libgfortran3 libhdf5-serial-dev libgmp-dev liblapack-dev libopenmpi-dev libclang-dev python-clang-6.0 python-dev python-h5py python-mako python-matplotlib python-mpi4py python-numpy python-scipy python-sphinx libjs-mathjax libnfft3-dev
-
-install: true
-
-script:
-  - export INSTALL_DIR=$HOME/root_install # We install outside the repository
-  # ===== Set up TRIQS
-  - cd $TRAVIS_BUILD_DIR
-  - git clone https://github.com/TRIQS/triqs --branch unstable
-  - mkdir triqs/build && cd triqs/build
-  - cmake .. -DBuild_Tests=OFF -DCMAKE_INSTALL_PREFIX=$INSTALL_DIR
-  - make -j2 install
-  - source $INSTALL_DIR/share/triqsvars.sh
-  # ===== Set up triqs_dft_tools and test
-  - cd $TRAVIS_BUILD_DIR
-  - mkdir build && cd build
-  - cmake .. -DASAN=ON -DUBSAN=ON
-  - export UBSAN_SYMBOLIZER_PATH=$(which llvm-symbolizer)
-  - export ASAN_SYMBOLIZER_PATH=$(which llvm-symbolizer)
-  - export UBSAN_OPTIONS=symbolize=1:print_stacktrace=1
-  - export ASAN_OPTIONS=symbolize=1:detect_leaks=0
-  - export CTEST_OUTPUT_ON_FAILURE=1
-  - make -j2 && make test

Jenkinsfile

@@ -102,6 +102,7 @@ for (int i = 0; i < osxPlatforms.size(); i++) {
 }
 
 /****************** wrap-up */
+def error = null
 try {
   parallel platforms
   if (keepInstall) { node("docker") {
@@ -150,13 +151,13 @@ try {
     } }
   } }
 } catch (err) {
+  error = err
+} finally {
   /* send email on build failure (declarative pipeline's post section would work better) */
-  if (env.BRANCH_NAME != "jenkins") emailext(
+  if ((error != null || currentBuild.currentResult != 'SUCCESS') && env.BRANCH_NAME != "jenkins") emailext(
     subject: "\$PROJECT_NAME - Build # \$BUILD_NUMBER - FAILED",
     body: """\$PROJECT_NAME - Build # \$BUILD_NUMBER - FAILED
 
-$err
-
 Check console output at \$BUILD_URL to view full results.
 
 Building \$BRANCH_NAME for \$CAUSE
@@ -168,11 +169,11 @@ Changes:
 End of build log:
 \${BUILD_LOG,maxLines=60}
     """,
-    to: 'mzingl@flatironinstitute.org, hstrand@flatironinstitute.org, nwentzell@flatironinstitute.org, dsimon@flatironinstitute.org',
+    to: 'mzingl@flatironinstitute.org, ahampel@flatironinstitute.org, nwentzell@flatironinstitute.org, dsimon@flatironinstitute.org',
     recipientProviders: [
       [$class: 'DevelopersRecipientProvider'],
     ],
     replyTo: '$DEFAULT_REPLYTO'
   )
-  throw err
+  if (error != null) throw error
 }

deps/CMakeLists.txt

@@ -17,7 +17,8 @@ include(external_dependency.cmake)
 #     to locate the package in the system.
 #     Skip this step if Build_Deps option is set.
 #  2. Try to find a directory containing the sources
-#     at ${PROJECT_SOURCE_DIR}/deps/name. If found
+#     at ${CMAKE_CURRENT_SOURCE_DIR}/name and
+#     ${CMAKE_SOURCE_DIR}/deps/name. If found
 #     build it as a cmake sub-project.
 #  3. If GIT_REPO is provided, git clone the sources,
 #     and build them as a cmake sub-project.
@@ -34,7 +35,7 @@ include(external_dependency.cmake)
 #                     In particular the dependency will not be installed.
 
 if(NOT DEFINED Build_Deps)
-  set(Build_Deps "Never" CACHE STRING "Do we build dependencies from source? [Never/Always/IfNotFound]")
+  set(Build_Deps "IfNotFound" CACHE STRING "Do we build dependencies from source? [Never/Always/IfNotFound]")
 else()
   set(Build_Deps_Opts "Never" "Always" "IfNotFound")
   if(NOT ${Build_Deps} IN_LIST Build_Deps_Opts)

deps/external_dependency.cmake

@@ -1,25 +1,38 @@
-###################################################################################
+# Copyright (c) 2020 Simons Foundation
 #
-# TRIQS_DFT_TOOLS: a Toolbox for Research in Interacting Quantum Systems
+# This program is free software: you can redistribute it and/or modify
+# it under the terms of the GNU General Public License as published by
+# the Free Software Foundation, either version 3 of the License, or
+# (at your option) any later version.
 #
-# Copyright (C) 2020 Simons Foundation
-#    authors: N. Wentzell
+# This program is distributed in the hope that it will be useful,
+# but WITHOUT ANY WARRANTY; without even the implied warranty of
+# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+# GNU General Public License for more details.
 #
-# TRIQS_DFT_TOOLS is free software: you can redistribute it and/or modify it under the
-# terms of the GNU General Public License as published by the Free Software
-# Foundation, either version 3 of the License, or (at your option) any later
-# version.
-#
-# TRIQS_DFT_TOOLS is distributed in the hope that it will be useful, but WITHOUT ANY
-# WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS
-# FOR A PARTICULAR PURPOSE. See the GNU General Public License for more
-# details.
-#
-# You should have received a copy of the GNU General Public License along with
-# TRIQS_DFT_TOOLS. If not, see <http://www.gnu.org/licenses/>.
-#
-###################################################################################
+# You may obtain a copy of the License at
+#     https://www.gnu.org/licenses/gpl-3.0.txt
 
+
+# Consider ROOT env variables in find_package
+if(POLICY CMP0074)
+  cmake_policy(SET CMP0074 NEW)
+endif()
+
+# Make sure that imported targets are always global
+get_property(IMPORTED_ALWAYS_GLOBAL GLOBAL PROPERTY IMPORTED_ALWAYS_GLOBAL)
+if(NOT IMPORTED_ALWAYS_GLOBAL)
+  function(add_library)
+    set(_args ${ARGN})
+    if ("${_args}" MATCHES ";IMPORTED")
+        list(APPEND _args GLOBAL)
+    endif()
+    _add_library(${_args})
+  endfunction()
+  set_property(GLOBAL PROPERTY IMPORTED_ALWAYS_GLOBAL TRUE)
+endif()
+
+# Define External Dependency Function
 function(external_dependency)
   cmake_parse_arguments(ARG "EXCLUDE_FROM_ALL;BUILD_ALWAYS" "VERSION;GIT_REPO;GIT_TAG" "" ${ARGN})
 
@@ -51,6 +64,9 @@ function(external_dependency)
   if(IS_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR}/${ARGV0})
     message(STATUS "Found sources for dependency ${ARGV0} at ${CMAKE_CURRENT_SOURCE_DIR}/${ARGV0}")
     add_subdirectory(${ARGV0} ${subdir_opts})
+  elseif(IS_DIRECTORY ${CMAKE_SOURCE_DIR}/deps/${ARGV0})
+    message(STATUS "Found sources for dependency ${ARGV0} at ${CMAKE_SOURCE_DIR}/deps/${ARGV0}")
+    add_subdirectory(${ARGV0} ${subdir_opts})
   elseif(ARG_GIT_REPO)
     set(bin_dir ${CMAKE_CURRENT_BINARY_DIR}/${ARGV0})
     set(src_dir ${bin_dir}_src)

doc/install.rst

@@ -48,13 +48,6 @@ Installation steps
 
      $ git clone https://github.com/TRIQS/dft_tools dft_tools.src
 
-#. Make sure that all additional dependencies are installed on your system and available in your environment.
-   Alternatively build the dependencies from source instead with::
-
-     $ (cd deps && ./download.sh)
-
-   In this case they will be installed together with your application.
-
 #. Create and move to a new directory where you will compile the code::
 
      $ mkdir dft_tools.build && cd dft_tools.build

packaging/TRIQS-triqs_dft_tools-3.0.0-foss-2019a-Python-3.7.2.eb

@@ -0,0 +1,70 @@
+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.%s' % SHLIB_EXT],
+    '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/build.sh

@@ -0,0 +1,22 @@
+#!/usr/bin/env bash
+
+mkdir build
+cd build
+
+# Openmpi Specific environment setup - Cf. https://github.com/conda-forge/libnetcdf-feedstock/pull/80
+export OMPI_MCA_btl=self,tcp
+export OMPI_MCA_plm=isolated
+export OMPI_MCA_rmaps_base_oversubscribe=yes
+export OMPI_MCA_btl_vader_single_copy_mechanism=none
+mpiexec="mpiexec --allow-run-as-root"
+
+source $PREFIX/share/triqsvars.sh
+
+cmake \
+    -DCMAKE_INSTALL_PREFIX=$PREFIX \
+    -DCMAKE_BUILD_TYPE=Release \
+    ..
+
+make -j${CPU_COUNT} VERBOSE=1
+CTEST_OUTPUT_ON_FAILURE=1 ctest
+make install

packaging/conda/conda_build_config.yaml

@@ -0,0 +1,3 @@
+mpi:
+  - mpich
+  - openmpi

packaging/conda/meta.yaml

@@ -0,0 +1,55 @@
+{% set version = "3.0.0" %}
+
+package:
+  name: triqs_dft_tools
+  version: {{ version }}
+
+source:
+  url: https://github.com/TRIQS/dft_tools/releases/download/{{ version }}/dft_tools-{{ version }}.tar.gz
+  sha256: PUT HERE THE SHA256 OF YOUR RELEASE TARBALL
+
+build:
+  number: 0
+  skip: True  # [win or py<30]
+
+requirements:
+  build:
+    - cmake
+    - make
+    - {{ compiler('c') }}
+    - {{ compiler('cxx') }}
+    - {{ compiler('fortran') }}
+  host:
+    - triqs {{ '.'.join(version.split('.')[:2]) }}
+    - boost-cpp
+    - {{ mpi }}
+    - libblas
+    - liblapack
+    - python
+  run:
+    - {{ pin_compatible("triqs", max_pin="x.x") }}
+    - {{ mpi }}
+    - libblas
+    - liblapack
+    - python
+
+test:
+  commands:
+    - export OMPI_MCA_btl=self,tcp
+    - export OMPI_MCA_plm=isolated
+    - export OMPI_MCA_rmaps_base_oversubscribe=yes
+    - export OMPI_MCA_btl_vader_single_copy_mechanism=none
+    - export mpiexec="mpiexec --allow-run-as-root"
+    - python -c "import triqs_dft_tools"
+
+about:
+  home: https://triqs.github.io/dft_tools
+  license: GPL-3.0-or-later
+  license_family: GPL
+  license_file: LICENSE.txt
+  summary: 'Toolbox for ab initio calculations of correlated materials'
+
+extra:
+  recipe-maintainers:
+    - wentzell
+    - pgunn

share/cmake/extract_flags.cmake

@@ -1,24 +1,18 @@
-###################################################################################
+# Copyright (c) 2019-2020 Simons Foundation
 #
-# TRIQS: a Toolbox for Research in Interacting Quantum Systems
+# This program is free software: you can redistribute it and/or modify
+# it under the terms of the GNU General Public License as published by
+# the Free Software Foundation, either version 3 of the License, or
+# (at your option) any later version.
 #
-# Copyright (C) 2019-2020 Simons Foundation
-#    author: N. Wentzell
+# This program is distributed in the hope that it will be useful,
+# but WITHOUT ANY WARRANTY; without even the implied warranty of
+# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+# GNU General Public License for more details.
 #
-# TRIQS is free software: you can redistribute it and/or modify it under the
-# terms of the GNU General Public License as published by the Free Software
-# Foundation, either version 3 of the License, or (at your option) any later
-# version.
-#
-# TRIQS is distributed in the hope that it will be useful, but WITHOUT ANY
-# WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS
-# FOR A PARTICULAR PURPOSE. See the GNU General Public License for more
-# details.
-#
-# You should have received a copy of the GNU General Public License along with
-# TRIQS. If not, see <http://www.gnu.org/licenses/>.
-#
-###################################################################################
+# You may obtain a copy of the License at
+#     https://www.gnu.org/licenses/gpl-3.0.txt
+
 
 # Recursively fetch all targets that the interface of a target depends upon
 macro(get_all_interface_targets name target)
@@ -89,7 +83,8 @@ macro(extract_flags)
     endif()
   endforeach()
 
-  # We have to replace generator expressions explicitly
+  # ==== We have to replace generator expressions explicitly ====
+
   if(ARG_BUILD_INTERFACE)
     string(REGEX REPLACE "\\$<BUILD_INTERFACE:([^ ]*)>" "\\1" ${target}_LDFLAGS "${${target}_LDFLAGS}")
     string(REGEX REPLACE "\\$<BUILD_INTERFACE:([^ ]*)>" "\\1" ${target}_CXXFLAGS "${${target}_CXXFLAGS}")
@@ -97,6 +92,25 @@ macro(extract_flags)
     string(REGEX REPLACE "\\$<INSTALL_INTERFACE:([^ ]*)>" "\\1" ${target}_LDFLAGS "${${target}_LDFLAGS}")
     string(REGEX REPLACE "\\$<INSTALL_INTERFACE:([^ ]*)>" "\\1" ${target}_CXXFLAGS "${${target}_CXXFLAGS}")
   endif()
+
+  if(CMAKE_CXX_COMPILER_ID STREQUAL "GNU")
+    string(REGEX REPLACE "\\$<\\$<CXX_COMPILER_ID:GNU>:([^ ]*)>" "\\1" ${target}_LDFLAGS "${${target}_LDFLAGS}")
+    string(REGEX REPLACE "\\$<\\$<CXX_COMPILER_ID:GNU>:([^ ]*)>" "\\1" ${target}_CXXFLAGS "${${target}_CXXFLAGS}")
+  elseif(CMAKE_CXX_COMPILER_ID STREQUAL "Clang")
+    string(REGEX REPLACE "\\$<\\$<CXX_COMPILER_ID:Clang>:([^ ]*)>" "\\1" ${target}_LDFLAGS "${${target}_LDFLAGS}")
+    string(REGEX REPLACE "\\$<\\$<CXX_COMPILER_ID:Clang>:([^ ]*)>" "\\1" ${target}_CXXFLAGS "${${target}_CXXFLAGS}")
+  elseif(CMAKE_CXX_COMPILER_ID STREQUAL "AppleClang")
+    string(REGEX REPLACE "\\$<\\$<CXX_COMPILER_ID:AppleClang>:([^ ]*)>" "\\1" ${target}_LDFLAGS "${${target}_LDFLAGS}")
+    string(REGEX REPLACE "\\$<\\$<CXX_COMPILER_ID:AppleClang>:([^ ]*)>" "\\1" ${target}_CXXFLAGS "${${target}_CXXFLAGS}")
+  endif()
+
+  # Remove all remaining generator expressions
   string(REGEX REPLACE " [^ ]*\\$<[^ ]*:[^>]*>" "" ${target}_LDFLAGS "${${target}_LDFLAGS}")
   string(REGEX REPLACE " [^ ]*\\$<[^ ]*:[^>]*>" "" ${target}_CXXFLAGS "${${target}_CXXFLAGS}")
+
+  # Filter out system directories from LDFLAGS and CXXFLAGS
+  string(REGEX REPLACE " -L/usr/lib " " " ${target}_LDFLAGS "${${target}_LDFLAGS}")
+  string(REGEX REPLACE " -I/usr/include " " " ${target}_CXXFLAGS "${${target}_CXXFLAGS}")
+  string(REGEX REPLACE " -isystem/usr/include " " " ${target}_CXXFLAGS "${${target}_CXXFLAGS}")
+
 endmacro()

share/cmake/triqs_dft_tools-config.cmake.in

@@ -15,13 +15,18 @@ set(@PROJECT_NAME@_GIT_HASH @PROJECT_GIT_HASH@ CACHE STRING "@PROJECT_NAME@ git
 set(@PROJECT_NAME@_ROOT @CMAKE_INSTALL_PREFIX@ CACHE STRING "@PROJECT_NAME@ root directory")
 
 ## Find the target dependencies
-#include(CMakeFindDependencyMacro)
-#find_dependency(... HINTS @CMAKE_INSTALL_PREFIX@)
+#function(find_dep)
+#  get_property(${ARGV0}_FOUND GLOBAL PROPERTY ${ARGV0}_FOUND)
+#  if(NOT ${ARGV0}_FOUND)
+#    find_package(${ARGN} REQUIRED HINTS @CMAKE_INSTALL_PREFIX@)
+#  endif()
+#endfunction()
+#find_dep(depname 1.0)
 
 # Include the exported targets of this project
 include(@CMAKE_INSTALL_PREFIX@/lib/cmake/@PROJECT_NAME@/@PROJECT_NAME@-targets.cmake)
 
-message(STATUS "Found @PROJECT_NAME@-config.cmake with version @PROJECT_VERSION@, hash = @PROJECT_GIT_HASH@")
+message(STATUS "Found @PROJECT_NAME@-config.cmake with version @PROJECT_VERSION@, hash = @PROJECT_GIT_HASH@, root = @CMAKE_INSTALL_PREFIX@")
 
 # Was the Project built with Documentation?
 set(@PROJECT_NAME@_WITH_DOCUMENTATION @Build_Documentation@ CACHE BOOL "Was @PROJECT_NAME@ build with documentation?")