Changelog

This document describes the main changes in TRIQS.

Version 3.1.1

TRIQS Version 3.1.1 is a patch-release that improves/adds documentation for

Ubuntu 22.04 install instructions + Packages
various mesh, domain-types and lattice-tools in C++ and Python
wrapped classes: AtomDiagReal, AtomDiagComplex This release also introduces small API improvements to some mesh-types.

Find below an itemized list of changes in this release.

cmake

Revert a7a4cd: CPLUS_INCLUDE_PATH and LIBRARY_PATH still relevant to cpp2py
Fix Findsanitizer.cmake for new asan/ubsan runtime location with clang13+

doc

Update install instructions to include Ubuntu 22.04, remove 18.04, mention new packages
Add/improve documentation for various wrapped mesh-types and lattice-tools classes
Add/improve documentation for various triqs::mesh constructors
Add doc string to AtomDiag python-function and classes
Add documentation to wrapped class TightBinding
Include list of requirements in toctree for build-from-source prerequisites

gf

Printing a Gf/BlockGf in python now yields the same string as repr(G), no longer print only ‘name’

Meshes

Allow passing a window (pair of float) to mesh::imfreq/refreq and MeshImFreq/MeshReFreq
Improved keywords (n_iw, n_tau, …) for python mesh construction + backward compatibility layer
Add proper ostream overload for mesh::retime, mesh::refreq
Add t_min() and t_max() member functions to mesh::retime
Add omega_min() member function to mesh::refreq
Make variable naming more consistent in various C++ mesh and domain implementations
matsubara_domain now prints statistic field as string
Update 3.1 easybuild script with sha256 of release tarball

Contributors: Nils Wentzell

Version 3.1.0

TRIQS Version 3.1.0 is a release that

separates out the multi-array functionality into TRIQS/nda
restructures the C++ Green function meshes
improves the lattice functionality
introduces reworked statistics component
introduces a new website theme
fixes several library issues

We thank all the people who have contributed to this release: Sophie Beck, Maxime Charlebois, Philipp Dumitrescu, Alexander Hampel, Jonathan Karp, Igor Krivenko, Henri Menke, Olivier Parcollet, Markus Richter, Dylan Simon, Hugo U. R. Strand, Andreas Weh, Nils Wentzell, Rok Žitko

Porting Script

TRIQS 3.1.0 introduced a changes (summarized below) that require adjustments in TRIQS-based applications. For convenient porting, we have updated our porting script that you can download and run in the top-level directory of your respository.

wget https://raw.githubusercontent.com/TRIQS/triqs/unstable/porting_tools/port_to_triqs3
chmod u+x port_to_triqs3
./port_to_triqs3

Make sure to review all changes before you commit them. If you run into problems porting your application to this release, feel free to contact us by opening a discussion on github.

Deprecate use of string indices for Green functions

In previous versions of TRIQS it was possible to use string indices when accessing the matrix structure of a Green function in Python

g = GfReFreq(indices = ['s','d'], window = (-2, 2), name = "s+d")
g['d','d'] << Omega - 1.0
g['d','s'] << V
g['s','d'] << V
g['s','s'] << Omega - 2.0

We are deprecating this feature due to lack of use and the implementational complexity that this introduces in the library. Integer indices should be used instead

g = GfReFreq(target_shape = (2, 2), window = (-2, 2), name = "s+d")
g[0, 0] << Omega - 1.0
g[0, 1] << V
g[1, 0] << V
g[1, 1] << Omega - 2.0

Change in gf_struct objects

The aforementioned deprectation goes along with a change in the objects describing the structure of block-diagonal green functions, in our documentation and tutorials often called gf_struct.

Python expressions of the kind

gf_struct = [ ("up", [0, 1]), ("dn" : [0, 1]) ]

should be replaced by

gf_struct = [ ("up", 2), ("dn", 2) ]

In other words, we ask that you only provide the linear matrix size of each block instead of a list of indices. Correspondingly, the C++ type triqs::gfs::gf_struct_t has changed from

std::vector<std::pair<std::string,std::vector<std::variant<int, std::string>>>>

to

std::vector<std::pair<std::string,long>>

Note that we provide backward compatibility layers in most effected functions and in particular in the interfaces of our applications TRIQS/cthyb, TRIQS/tprf and TRIQS/dft_tools.

Green function meshes (C++)

The Green functions are now templated directly on the mesh types, making the gf_mesh template obsolete. The meshes were further regrouped in the triqs::mesh namespace with some renamings:

gf_mesh<imfreq> -> mesh::imfreq
gf_mesh<cyclic_lattice> -> mesh::cyclat
gf_mesh<brillouin_zone> -> mesh::brzone
gf_mesh<cartesian_product<..>> -> mesh::prod<..>

We have kept aliases for backward compatibility.

This means for example that

 auto m = gf_mesh<imfreq>{....};
 auto g = gf<imfreq>{m, {1,1}};

should now read

 auto m = mesh::imfreq{....};
 auto g = gf<imfreq>{m, {1,1}}; // as before

The triqs::lattice::brillouin_zone was previously used both as the Brillouin Zone domain type and as the tag for the associated mesh. If your code uses this class you should replace those occurrences where the latter meaning applies with mesh::brzone. In short:

triqs::lattice::brillouin_zone represents the Brillouin Zone domain
triqs::mesh::brzone is the mesh on this domain

Before:

  auto m = gf_mesh<brillouin_zone>{....};
  auto g = gf<cartesian_product<brillouin_zone,imfreq>> {{m, ...}, ....};

Now:

  auto m = mesh::brzone{....};
  auto g = gf<prod<brzone,imfreq>>{{m, ...}, ....};

Backward compatibility help:

gf_mesh is aliased to T, with deprecation.
porting script mentioned above

Move multi-array into TRIQS/nda library

We have moved the multi-array functionality out of the TRIQS library and into the TRIQS/nda repository. TRIQS/nda is a standalone multi-array library that does not depend on any components of triqs.

Note that most of the classes and functions previously available in the triqs::arrays namespace are now defined in the nda namespace. The relevant header files for nda are

nda/nda.hpp for array, matrix, vector, their view classes, arithmetic ops and algorithms
nda/h5.hpp for hdf5 read and write functions
nda/mpi.hpp for mpi functionalities
nda/linalg.hpp for linear algebra functions

triqs::stat Rework

This release includes a rework of the statistics routines in triqs. Associated with this, we have renamed this part of triqs from “statistics” to “stat” in C++ namespace, C++ headers, python module (where wrapped), and documentation.

The main object of triqs::stat is the so-called accumulator class. This class takes in measurements during a Monte Carlo simulation and serves a dual purpose: (a) to perform logarithmic binning which can be used to estimate the auto-correlation time, (b) to perform linear binning to compress and the store data for further processing. The design is flexible –- either log or lin binning can be turned off – in order to be useful in different cases. (Note: In this version, the estimation of the auto-correlation time is purposefully not fully automatic. Some user choice is required to turn the binning data into an auto-correlation time estimate).

triqs::stat also includes function to calculate mean and standard errors (both single thread and mpi version) as well as new jackknife routines (single thread and mpi versions).

Throughout, care has been taken to use numerically stable algorithms, especially when computing variances (mostly two-pass or Welford).

The deprecated “statistics.hpp” including classes binned_series, ts_observer, jackknife, observable were removed.

The histogram class histogram is generally unchanged except header name / namespace changes.

Documentation can be found at https://triqs.github.io/triqs/latest/documentation/manual/triqs/stat/contents.html

Bath discretization function

To fit a given hybridization function, either in imaginary frequency or time we provide now a bath discretization function (triqs.gf.tools.discretize_bath). Given a input delta_in and a number of bath sites Nb the function will fit Nb bath energies and hoppings on the input Green function mesh. The optimization is performed using scipy optimize minimizer BFGS (+basin hopping) or Nelder-Mead. More information can be found in the doc string.

We also added a function make_delta in triqs.gf.tools to construct a hybridization function on the imaginary axis for given hoppings and bath energies.

features of discretize_bath:

allow to fit BlockGf objects, with blocks of arbitrary size
allow to fit complex hybridization functions
fit is directly performed on iw or tau depending on the input
Nelder-Mead, or gradient based minimizer BFGS and basin hopping BFGS from scipy
input guesses can be provided either as complete guess for the hoppings and / or energies, or as a single value for all hoppings
if no guess for the hoppings is passed, the first guess is constructed from: lim_{iw->inf} iw * Delta(iw) or from -Delta(0) - Delta(beta) correspondingly.

Jenkins Sanitizer Checks

We have extended our Jenkins CI setup to run the tests of TRIQS and compiled applications with LLVM sanitizer checks enabled. In particular we make use of the AdressSanitizer and the UndefinedBehaviorSanitizer to catch various kinds of memory errors (e.g. out of bounds memory access) and undefined behavior during testing. This helps us to catch dangerous bugs early.

New website theme

We changed the sphinx theme of the documentation to the read the docs theme. The navigation of the website is done with a vertical sidebar on the left. Additionally we fixed various broken references in the code manual, that sphinx could not build. This theme is also deployed for all other triqs applications in version 3.1.0. If you should find any broken websites please open an issue.

TightBinding and TBLattice improvements

We have improved the user interface for the tight-binding objects both in C++ and Python. This effects the C++ class triqs::lattice::tight_binding as well as the Python classes triqs.lattice.TightBinding and triqs.lattice.TBLattice. All classes now provide member functions fourier(k) and dispersion(k) to calculate h(k) and its energy spectrum for single k-points, arrays of k-points and even on a given k-point mesh. We also deprecate the function hopping, which is now equivalent to fourier due to its confusing name.

We have further added additional Python utility functions triqs.lattice.utils

TB_from_wannier90: Create TBLattice object from a wannier90 output file
TB_from_pythTB: Create TBLattice object from pythtb.tb_model
k_space_path: Generate a Brillouin Zone path and relevant plotting information

Require C++20 capable compiler

TRIQS 3.1.0 uses features from the C++20 standard. To compile this release from source, a modern compiler is required. In particular we support

g++ 10.0 and higher
clang 13.0 and higher
IntelLLVM (icx) 2021.3.0 and higher

See below for an itemized list of changes in this release

General

Major update to port_to_triqs3 porting script including mesh, lattice and nda changes
Allow compilation with IntelLLVM One-API Compiler
Add discretize bath function for Delta_tau and Delta_iw objects (#802)
Add operator utility functions: filter_op, quadratic_terms, quartic_terms, block_matrix_from_op, op_from_block_matrix
Remove deprecated python modules triqs.archive, triqs.gf.local, triqs.utility.mpi_boost
Generalize triqs::utility::kronecker for arbitrary arithmetic types and refs
Protect pade function against invalid n_points arguments
Extend table_imports in init.py to include mesh namespace
Fix printing of cxxflags and ldflags in triqs++ compiler wrapper
Fix numpy.int/float/complex deprecation warnings
Replace REQUIRES macro with requires
Fix various compiler warnings

atom_diag

Fix #833: Incorrect transform to eigenbasis in get_op_mat function
Fix #825: quantum_number_eigenvalues returned incorrect values when constraining the number of particles
Expose atom_diag constructor for limiting particle subspaces to python
Provide access to fock_states and unitary matrix by subspace without copy
Implement autopartition with additional effective hybridization term in block determination of atom_diag.
Adjust atomdiag implementation after change in convention of nda::linalg::eigenelements
Add function get_subspace_dims to atom_diag
Expose block-structure constraining constructor to python
Allow broadcasting of the eigensystem_t
Smaller code cleanups

cmake

Bump cmake version requirement to 3.12.4
Bump TRIQS version number to 3.1.0
Require c++20 standard and specify through target_compile_features(… cxx_std_20)
Bump compiler version checks to guarantee gcc>=10 or clang>=13
Install triqsvars.sh into share/triqs and not share, update doc
Switch Build_Deps default from IfNotFound to Always
Add dependency on nda version 1.1 and adjust triqs build accordingly
Bump version requirements for mpi, itertools and h5 to 1.1
Allow use of IntelLLVM compiler starting version 2021.3
Do not install triqsvars.sh when install prefix is /usr/local
Fix issues with build option -DPythonSupport=OFF
No longer set CPLUS_INCLUDE_PATH and LIBRARY_PATH in triqsvars.sh, already done through cmake target
Force-set imported targets to global also in TRIQS.config.cmake.in
Fix warnings in FindMathJax.cmake and FindSphinx.cmake
Use googletest main branch (live-at-head) instead of release-1.10.0
Remove use of linktime optimizations and cleanup IPO section in CMakeLists.txt
Treat all cmake options before adding subdirectories
Fail if Build_Documentation AND NOT PythonSupport
In extract_flags.cmake inspect INTERFACE_COMPILE_FEATURES and add -std=… flags accordingly
Use find_XXX(… HINTS …) over find_XXX(… PATHS …) to not prioritize system dirs

cpp2py

Fix py_converter should always return a gf, cleanup in gf converters
Require C order for conversion from numpy to nda::array and vice versa

doc

Change website theme to sphinx rtd
Generate Python Reference Documentation using sphinx autosummary + templates
Update install instructions extend conda installation instruction (#796)
Remove doc for triqs::arrays and old statistic tool
Update documentation examples after triqs mesh rework
Merge 3.0.1 and 3.0.2 changelog
For osx install numpy, scipy, mpi4py through pip3 instead of brew
Remove first_mesh(…) function
Fix various rst errors and warnings
Various smaller doc improvements
Make sure to install ttf, woff2 and eot files

gf

Change gf_struct_t to vector<pair<string, long>>
Add h5 backward compatibility layer through h5_read_gf_struct function
Extended tests of the multivar clef functionality
Fix density function for GfReFreq resulting in non hermitian density matrix (#829)
Add helper function imag(gf) + test
Add block_gf constructor from mesh and std::vectorstd::integral
Add function block_sizes to block_gf and block_gf_view
Wrap make_gf_from_fourier(block_gf, n_iw / n_tau) to python
Fix issue in block_gf and block2_gf scalar arithmetic + test
Fix python gf multiplication for nondiagonal matrix shapes + Test
Fix make_real_in_tau and is_gf_real_in_tau for matrix_valued Gfs
Add test for on comparison of gf with transpose of self
Protect evaluate template function to take only gf types
Replace conj_r by conj to match changes in nda
No longer use mako.template for block_gf implementation
Bugfix: Fix getitem and setitem for rank1 Gfs
Check that block sizes provided in gf_struct are of type int
Fix issue in operator= for default constructed block2_gf
Adjust set_operator_structure function to gf_struct changes and and backward compat layer
Extend gf_base test to cover slicing in combination with gf evaluation
Add function fix_gf_struct_type for the conversion of old gf_struct objects

jenkins

Use gcc-10 or LLVM 13 in all Ubuntu build environments
Add LLVM sanitizer instructed build for TRIQS and all applications
Disable bionic and centos builds
Use gcc-11 for OSX builds
Add nda dependency build trigger
For cpp2py/itertools/mpi/h5 trigger builds only through nda
Increase parallelism to -j4
Install rtd-theme sphinx and nbsphinx through apt
Install libomp in all Docker build environments
Ignore build directories in dockerignore
In packaging/Dockerfile.msan add msan instructed zlib and use it in libhdf5
Set MSAN_OPTIONS in packaging/Dockerfile.msan
In MSAN image fix build of libcxx / libcxxabi and bump libevent / openmpi versions
Consistently install libgfortran5 over libgfortran4 in ubuntu Dockerfiles
Update Ubuntu version in Dockerfile.ubuntu-clang to 21.04 to resolve sphinx comp issues
In Dockerfile.sanitize disable asan alloc_dealloc_mismatch to avoid libc+±13 false positive
Install libunwind-dev for ubuntu-clang doc building environment
Remove ambiguous Dockerfile.ubuntu-focal-clang
Set OMP_NUM_THREADS=2
Update osx python path for 3.9
More explicit node allocation
Add ansiColor support

lattice

Fix mesh::brzone interpolation for non-orthogonal basis vectors, extend python and c++ tests
Rework cluster_mesh API and clean-up implementation
Add function fourier(k) to tight_binding to calculate h_k
Add function dispersion(k) to tight_binding to calculate eigenvalues of h_k
Expose tighbinding functions fourier(k) and dispersion(k) to python
Add displ_vec and overlap_mat_vec member functions to tight_binding and add python bindings
Make all triqs.lattice objects h5read/writeable, printable, comparable
Add TBLattice parser for pythTB and add test
Add TBLattice parser for wannier90 and add test
Add TBLattice.get_kmesh(n_k) and TBLattice.get_rmesh(n_k) functions
Document/Cleanup TBLattice and deprecate inconsistent API, Extend bravais_lattice interface
Add function k_space_path to triqs.lattice.utils + test
Fix error in TBSuperLattice __repr__function
Extend lattice_utils.py test with np.linalg.eigvalsh check of dispersion
Change type of periodization_matrix from matrix to matrix
Expose brillouin_zone.units as property to python and not as function
Merge tprf extensions to TBLattice and TBSuperLattice
Make cross-construction between bravais_lattice and brillouin_zone explicit
For both brillouin_zone and bravais_lattice use ndim instead of dim to get the number of dimensions
Update python bindings for MeshBrZone and MeshCycLat
Fix C order problems in SumK

mc_generic

Use mpi::monitor to properly stop on rank-selective exception
Simplify logic flow in mc_generic exception logic
Revert to using report stream for mc_generic status message
Clear move statistics in the beginning of each call to run(…)
Fix: In clear_statistics of move_set, properly recurse into other move_sets
Add functions to clear list of measurements

mesh

In linear mesh set del to zero for meshes with n_pts==1
Introduce MeshBrZone and MeshCycLat in Python
Use abbreviation brzone instead of b_zone,
Regroup all mesh types and template gf directly on the mesh
Simplify return type for get_interpolation
Rewrite and cleanup the multivar evaluation
Regroup evaluation code in one file
Rename matsubara_mesh_opt to imfreq::option
Remove size_of_components from concept
Remove foreach

mpi

Make sure that the triqs.utility.mpi functionality works without mpi environment
FIX: Do not specify root argument for call to mpi::all_reduce
In test main function call initialize mpi only when mpi::has_env

nda

Replace macros.hpp by nda/macros.hpp
Remove arrays, clef, no-built example, minivec, old statistics
Generic make_regular implementation is provided by nda
Change range_all to nda::range::all_t
Consistently use nda:: over arrays::
Replace any occurance of clef::_ph by clef::placeholder to account for renaming in nda
Replace any clef::placeholder_prime by clef::placeholder

Version 3.0.2

TRIQS Version 3.0.2 is a patch release that fixes a number of issues and restores compatibility with Python 3.10 and C++20 compilers.

We provide a more detailed description of the changes and fixes below.

atom_diag

Fix an issue where triqs::atom_diag::quantum_number_eigenvalues returns incorrect values when constraining the number of particles (#825)

gf

Fix density function for GfReFreq resulting in non hermitian density matrix (#829)
Protect against bug in cluster_mesh: Throw for non-diagonal periodization matrices
Fix a bug in the interpolation for Green functions with a gf_mesh<brillouin_zone> that occured when the underlying bravais_lattice was not a square lattice

cmake

Switch default for cmake option Build_Deps from IfNotFound to Always

Python 3.10

Fix Sequence import, should be from collections.abc

c++20

Stop using deprecated template class std::iterator<…>
Replace std::result_of by std::invoke_result

Contributors: Weh Andreas, Alexander Hampel, Igor Krivenko, Nils Wentzell

Version 3.0.1

TRIQS Version 3.0.1 is a patch release that fixes a number of issues. In particular a crucial issue in relation to the atom_diag class was resolved.

We provide a more detailed description of the changes and fixes below.

Issue 819 - Atom Diag

For certain Hamiltonians and orderings of the fundamental_operator_set the atom_diag class would yield incorrect eigenenergies. Please refer to issue #819 for more details.

We provide a simple mechanism to detect if a given model was affected by the issue. By setting the runtime environment variable CHECK_ISSUE819 to an arbitrary value with e.g. export CHECK_ISSUE819=1 before starting the calculation, TRIQS will now throw an exception if the model was affected before.

This bug was fixed in pull request #820.

General

Add block_matrix to cpp2py converter table
Add missing includes in utility/variant_extensions.hpp
Add missing #pragma once in utility/variant_extensions.hpp
Increase tolerance in test_delta_infty
Use unittest assert methods for better errors

array

For triqs::arrays::vector operator /= fall back to array solution FIX #793
Fix issue with slicing of array and matrix proxies

Gf

Fix issue in block_gf / block2_gf scalar arithmetic + test
Fix issue in operator= for default constructed block2_gf
Extend gf_base test to cover slicing in combination with gf evaluation

cmake

Change required cpp2py branch to 2.0.x
Correction issue in TRIQSConfig.cmake.in
Treat cmake options before adding build dirs, fail if Build_Documentation AND NOT PythonSupport
Link triqs_py against proper namespaced cpp2py target
Smaller fixes for nopython build

jenkins

Updates for new jenkins node
Switch osx to gcc-11

doc

Updates to install.rst
Extend conda installation instruction
oplot: Replace remaining occurances of RI by mode
In osx install instructions install numpy scipy and mpi4py through pip3 instead of brew

Contributors: DerWeh, Alexander Hampel, Igor Krivenko, Henri Menke, Dylan Simon, Hugo U. R. Strand, Nils Wentzell, Rok Žitko

Version 3.0.0

TRIQS Version 3.0.0 is a major release that

introduces compatibility with Python 3 (Python 2 no longer supported)
separates out the h5, mpi and itertools functionality of the TRIQS library
fixes several library issues

A guide with instructions on how to port your application can be found here. We provide a detailed list of the changes below.

We thank all the people who have contributed to this release: Alexander Hampel, Olivier Parcollet, Malte Schueler, Hiroshi Shinaoka, Dylan Simon, Nils Wentzell, Manuel Zingl, Rok Žitko

Renamings

The separation of various TRIQS library functionalities into their own repositories made it necessary to rename various Python modules as well C++ header files. In addition, we have decided to rename the top-level Python module of TRIQS from ‘pytriqs’ to ‘triqs’. These renamings can be automated using the porting script that we provide. Please refer to our porting guide for more detailed instructions.

Dependency Management

We are managing the interdependencies of the various library components cpp2py, h5, mpi and itertools using cmake. Per default cmake will pull those dependencies from their corresponding GitHub repositories, build them, and install these components together with TRIQS, unless they are found in your system. This behavior can be altered using the additional cmake options

-DBuild_Deps="Always" - Always build dependencies, do not try to find them
-DBuild_Deps="Never" - Never build dependencies, but find them instead

during the configuration step.

h5py dependency

The dependency on h5py has been a source of of problems in setting up the TRIQS library for many users. We are glad to report that TRIQS 3.0 is no longer dependent on h5py, and instead provides the necessary Python bindings directly in the h5 repository, which per default is built and installed together with TRIQS.

Removal of deprecated API

Some parts of the TRIQS library API that have been deprecated in earlier releases were removed. This includes,

InverseFourier, set_from_inverse_fourier, make_gf_from_inverse_fourier, triqs.applications.XXX, g.N1, g.N2, g.beta, g.statistic, g.indicesL, g.indicesR

for the Python API and

block_gf.domain(), block_gf.mesh(), get_gf_data_shape, get_target_shape

in C++. Note that the porting script will replace some of these with the proper syntax.

General

Port TRIQS and Cpp2Py from Python 2 to Python 3
Remove dependency on h5py package
Depend only on header-part of Boost library
Rename the pytriqs module to triqs
Add porting script porting_tools/port_to_triqs3
Split of libpython dependent part of libtriqs into seperate library libtriqs_py
Remove redundant headers boost_serialization.hpp and serialization.hpp
Use std::complex_literals::operatori and remove custom operator_j
Remove triqs/utility/variant.hpp and use std::variant instead
Make sure that histograms are == comparable in both C++ and Python + Test
Remove redundant ostream operator<< for std::array, conflicting with nda
Removal of deprecated parts of Python API
Removal of deprecated parts of C++ API
Avoid use of optional.value() for improved osx compatibility
Disable stacktrace implementation on Mac OS due to failure on OSX10.15 (Catalina)
Various improvements to triqs++ compiler wrapper
Fix issues with simultaneous execution of various c++ tests
Fix bug in lattice tools dos function
Cpp2pyInfo class no longer requires a base-class
Regenerate GPL Copyright headers
Various smaller bugfixes / improvements

atom_diag

Make python classes AtomDiagReal and AtomDiagComplex serializable using h5
Test h5 serialization of atom_diag real/cplx in c++
Allow mpi broadcasting of AtomDiag objects using the h5 serialization
In atom_diag h5_read / h5_write, make sure to treat all member variables
Add operator== for atom_diag objects for c++20 compatible compilers
Fix fill_first_eigenstate_of_subspace for case of zero subspaces

cmake

Bump TRIQS Version number to 3.0.0
Bump cmake version requirement to 3.3.2
Add external_dependency.cmake file with function for external dependency management
Make cpp2py, h5, mpi, itertools, gtest a dependency using add_external_dependency
Remove dependence on Boost serialization and clean cmake
Add deps/CMakeLists.txt file to manage dependencies
In extract_flags.cmake, protect extraction of -L/usr/lib and -I/usr/include
Disable warnings about comma operator in array subscript
Extend extract_flags.cmake to treat compiler-specific generator expressions properly
In extract_flags allow extraction of BUILD_INTERFACE flags
Fix install permissions for triqs++ compiler wrapper
No longer add ‘-Og’ for debug builds
Use -std=c++20 compiler flag if available
Add -fconcepts flag only for gcc in c++17 mode
Split off libpython-dependent code into seperate libtriqs_py library
Suppress certain mpi warnings for ref-file based tests
Print file differences for failing ref-file based tests
Use PROJECT_SOURCE/BINARY_DIR over CMAKE_XXX_DIR
Use namespaced targets for dependencies mpi/itertools/h5
Add a warning if ASAN/UBSAN is used without Build_Deps=Always
Use cmake_policy(VERSION …) over cmake_policy(SET …)
Various cleanings in c++/triqs/CMakeLists.txt
In TRIQSConfig.cmake, properly find target dependencies with find_dependency
Refactor extract_flags macro and helper functions into cmake/extract_flags.cmake
Explicitly set CMake Policy CMP0057 and CMP0074 to NEW
Adjust add_python_test to take MPI_NUMPROC argument for mpi testing
Use PYTHON_EXECUTABLE over PYTHON_INTERPRETER to be consistent with gtest and pybind
Make sure to define H5_USE_110_API when compiling against hdf5 1.12
Consider both PKG_ROOT and PKG_BASE env variables in find-modules for NFFT, GMP, FFTW
Properly set MATHJAX_PATH in url fallback solution
Create separate targets for gmp and gmpxx and only link against the first
Add macro add_mpi_test and make sure test executables are found by mpich
Allow finding cpp2py in the system
Use CPP2PY_XXX python variables over bare ones to avoid issues with preinstalled cpp2py
Use FindGit.cmake in external_dependency.cmake, Improve error message on clone failure

detmanip

Remove regenerate on singular det, Throw in regeneration

doc

Add porting guide: doc/porting_to_triqs3.md
Update Ubuntu install instructions for TRIQS 3
added NRGLjubjana_interface to the list of impurity solvers
updated applications page to include new hubbardi version 2.2
Fix example code green_retime.py
Generate extended toctree for manual documentation pages
Update easybuild install instructions for 3.0.0 images
Change the Mathjax fallback solution to use version 2.7.8 @ github
Add advice on VERSION changes in top-level CMakeLists.txt to porting guide
Update documentation in histograms python module
Remove h5py from the list of dependencies
Fix various c++ and python examples after Python3 port
Update installation page to include Section on Anaconda packages
Consistently use r/w/a over old hdf5 file modes H5F_ACC_TRUNC …
Change order in OSX install instructions to not use brew clang for the pip no-binary installs
Fix CC/CXX export commands in osx install instructions
Bump cmake version requirement to actual required version
Update link to install page in README to use latest stable version
Adjust introduction on install page, recommend use of stable releases
Update list of requirements
Various smaller improvements

gf

Disable automatic tailfit in fourier transform of real-frequency Green functions
Deprecate the use of string indices
Allow pytriqs Gf initialization with g[:] = RHS and add test FIX #773
Provide is_gf_hermitian in python also for imtime and tensor_valued<4>
Compare block_names also in c++ functions assert_block[2]_gfs_are_close
Fix warning about improper np.array access pattern
Properly compare gf indices in tests, fix improper indices construction in various spots
Fix defintion of density matrix in density(gf_const_view gl)
Check that meshes are compatible in lshift assignment
When constructing Gf from data, be sure to check compatibility to the mesh
Allow fourier transform of real-valued imag/real time Green functions
Add comparison operators and output operators to the gf_indices type
Add deduction guides for gf{gf_expr} statements
Bugfix in block_gf(mesh, gf_struct) constructor for scalar_valued gf
Add imaginary time versions of make_hermitian to the pytriqs gf factories
Fix wrapper for make_adjoint_mesh(gf_mesh)
Change default tolerance of is_gf_hermitian from 1e-13 -> 1e-12
Fix make_hermitian and is_gf_hermitian for real-valued Green functions
Fix bug in return type of positive_freq_view(gf&) and add test FIX #764
Store block_names in block_gf and block2_gf as list of str instead of nparray

jenkins

Align Dockerfiles with app4triqs skeleton
Install lldb debugger into ubuntu and centos base images
Set CC and CXX env variables in centos-gcc base image
Set BUILD_ID to avoid caching
Restore and correct PYTHONPATH for apps
Force hdf5 1.10 for OSX builds
add workaround for centos buggy openmpi
Mark test failures as UNSTABLE
Add upstream triggers for external dependencies
Provide vim in packaging base images for error analysis
Switch to centos build to centos 8
Update build scripts for Python3

operators

Change comparison of many_body_operator_generic to const

packaging

Various updates/improvements to memory sanitizer compatible Docker environment (packaging/Dockerfile.msan)
Generate and test debian packages for Ubuntu 20.04, adjust dependencies

Version 2.2.3

TRIQS Version 2.2.3 is a bug-fix release. In addition to various smaller fixes we improved the usability of TRIQS in conjunction with the LLVM Memory Sanitizer and the usability of the triqs++ compiler-wrapper.

A detailed description of the changes is provided below.

General

In the triqs++ compiler wrapper put any additional flags before cxxflags and ldflags
Update memory sanitizer docker image with latest development version
Fix memory sanitizer positive in triqs/arrays/linalg/eigenelements.hpp
Remove packaging directory from dockerignore

cmake

Fix install permissions for triqs++ compiler wrapper
Be sure to add -Lpath_to_install/lib to triqs++ ldflags
In extract_flags.cmake, protect extraction of -L/usr/lib and fix filtering of -I/usr/include
Extend extract_flags.cmake to treat compiler-specific generator expressions properly
Use extract_flags.cmake of triqs 3.0, properly protect agsinst -I/usr/include flags
Make sure to supress certain mpi warnings in ref-file based tests

cpp2py

Be sure to properly treat both rvalues and lvalues in c2py functions
Fix type usage in py_converter for integral types

gf

Properly import all mesh-types in python/triqs/gf/init.py
Provide is_gf_hermitian in python also for imtime and tensor_valued<4>
Wrap make_hermitian also for tensor_valued and imtime Green functions

jenkins

oxs: force hdf5 1.10

Version 2.2.2

TRIQS Version 2.2.2 introduces various smaller bug fixes and adjustments to the documentation. In particular we now provide a section on the newly added Anaconda packages on the install page. These packages are the recommended way to set up TRIQS on Mac OS. We further removed the dependence of TRIQS on any of the compiled parts of the boost library.

A more detailed description of the changes is provided below.

doc

Add NRGLjubjana_interface to the list of impurity solvers
Updated Applications page to include new hubbardi version 2.2
Add section on Anaconda packages to install page
Fix CC/CXX export commands in osx install instructions

gf

Fix construction of gf_indices in various places

cmake

Remove dependence on Boost serialization
Add macro add_mpi_test to improve compatibility against mpich
Allow a compiler different from TRIQS, but explicitly warn the user

General

Fix error in triqs++ ld flags
Disable stacktrace in OSX error messages due to problems with Mac OS 10.15 (Catalina)
Fix bug in return type of positive_freq_view(gf&) and add test
Fix bug in lattice tools dos function
Remove redundant headers boost_serialization.hpp and serialization.hpp =======

Version 2.2.1

TRIQS Version 2.2.1 introduces minor adjustments to the documentation. It further improves compatibility for older osx versions and fixes the triqs++ compiler wrapper.

We provide a more detailed description of the changes below.

doc

On OSX Install scipy/numpy via pip rather than homebrew for Python2 compatibility
For debian packages do not source /usr/share/triqsvars.sh
Bump cmake version requirement to actual required version
Update link to install page in README to use latest stable version

cmake

Fix issues in flag extraction for triqs++ compiler wrapper

General

Avoid use of optional.value() for improved osx compatibility

Version 2.2.0

TRIQS Version 2.2.0 introduces substantial performance improvements by reworking the array memory allocation and by further changing the behavior of view types of arrays and Green functions. The Release also introduces structural changes to the mpi and itertools components to make them usable as standalone components. Beyond that, this release fixes several library issues and improves the documentation. We provide a more detailed description of the changes below.

Make range and itertools functionality standalone

We have pulled the functionality for integer ranges and the range-adapting functionality (product, enumerate, …) out of the TRIQS namespaces and made the headers standalone. This functionality now lives in the itertools namespace and resides in the top-level itertools folder. Tests can be found in test/itertools.

Make mpi functionality standalone and change namespace

We have pulled the generic mpi functionality (communicator, gather(basic_type), reduce(basic_type), …) out of the triqs::mpi namespace and made the headers standalone. This functionality now lives in the mpi namespace and resides in the top-level mpi folder. Tests can be found in test/mpi. In particular, includes of the header files triqs/mpi/base.hpp and triqs/mpi/vector.hpp should now be replaced with with includes to the according file in the mpi directory.

Non-owning views (C++)

We have changed the behavior of view-types within TRIQS. Prior to TRIQS 2.2 any view (gf_view, array_view, …) would make sure that the data of the underlying object (gf, array, …) is kept alive until all views and the object itself are destroyed. This was achieved through a so-called reference-counting mechanism that lead to substantial performance penalties in some cases. In TRIQS 2.2 view-types no longer keep the underlying memory alive and are thus only valid as long as the base-object is valid. Let us illustrate this with two examples:

Example 1: Returning view-types

array_view<int, 1> f() { return array<int, 1>{1, 2, 3}; }

Here, the array<int, 1> is immediately destroyed at the end of the function body. The view-type that we return is thus immediately invalid. We should instead return an array<int, 1>.

array<int, 1> f() { return array<int, 1>{1, 2, 3}; }

Example 2: Constructing a view from a temporary

array_view<int, 1> av{ zeros<int>(10) };

Here we construct an array_view<int 1> from a temporary of type array<int, 1>. The temporary will be destroyed immediately after the construction, invalidating the view. We should instead be creating an array<int, 1>

array<int, 1> arr{ zeros(10) };

Note that no unnecessary copies will be made in the code above.

Our analysis has shown that in practice this change in behavior rarely affects existing applications. You can however automatically detect any problems related to this change by using the dynamic analyzer checks described in the following.

Dynamic Analyzer Checks (ASAN, UBSAN)

The clang and gcc compiler provide so-called dynamic analyzer checks that allow us to detect various memory access errors and occurances of undefined behavior. We have simplified the process of running these checks for TRIQS and any application based on the app4triqs skeleton by adding additional options to the cmake configuration. In order to run these checks you will need to configure TRIQS and your application with -DASAN=ON and/or -DUBSAN=ON.

No longer install googletest

The build-system of the TRIQS library will no longer install the googletest project as this can lead to conflicts with system-provided packages. Applications should instead compile and link against their own version of googletest. This is done for example in the app4triqs application skeleton.

app4triqs

Starting with TRIQS Version 2.2.0 we will issue compatible releases of the app4triqs application skeleton. These will serve as a basis to the corresponding compatible releases of many of our official applications. Making adjustments to the project structure directly within app4triqs allows us to easily propagate these changes to all compatible applications.

arrays

All views are now borrowed (non-owning) by default
Major Test cleanings
Fix make_regular for array_expr
Allow a=0 for regular arrays
Initialize std::complex memory blocks by calls to calloc
Explicitly delete rebind to rvalues for view types
Move arrays::range to itertools::range
Reduce hdf5 compression level from 8->1 for higher performance

cmake

We now generate and install a triqs++ compiler wrapper
gtest is no longer installed by TRIQS but should now be compile by the applications (cf. app4triqs)
Install Findsanitizer.cmake - It locates sanitizer runtime libraries and interface targets
We now LD_PRELOAD the proper sanitizer runtime libraries when Python tests are executed
Allow compilation also with the parallel version of hdf5
Consistently use PROJECT_SOURCE_DIR and PROJECT_BINARY_DIR over the CMAKE_XXX equivalents
extend add_cpp2py_module function to allow optional header dependencies
Specify boost library components explicitly, Avoid using BoostConfig.cmake
Synchronize and clean find_package modules for FFTW GMP GSL and NFFT
Explicitly prepend py_ to all python tests
Adjust the project name and export extra version info
C++ standard is now propagated through the triqs target
Create INTERFACE targets for triqs dependencies and export them (e.g. triqs::mpi, triqs::blas_lapack)
Make the remaining python ref tests standalone and adjust FindTest.cmake
FIX clang+cmake linktime problems
Add parse_commit script to parse the commit messages into a tag-grouped format
Add script to generate copyright headers generically
Use only is_gf_v, is_block_gf_v, Add is_instantiation_of_v<TMPL, T>
Properly check signbit in ostream operator of real_or_complex FIX #729
Fix all positives of address and undefined sanitizer
Add macros FORCEINLINE, TERMINATE, EXPECTS, ASSERT, ENSURES to macros.hpp
Change the License for the itertools, mpi and cpp2y directories to Apache 2
Remove and Clean usage of forward compat header c14.hpp and c17.hpp
Adjust fundamental operator set to respect order in gf_struct #342

doc

Major overhaul of the documentation file structure
Add documentation for fit_legendre function
Include a markdown cheat sheet in the feature request issue template
Add issue_templates for bug report and feature request
Update the website for TRIQS-based applications
Document functions make_hermitian, is_gf_hermitian, Refactor and clean
Improve C++ Api documentation of make_zero_tail, fit_tail and fit_hermitian_tail
Add a page about how to contribute to TRIQS
Add GreenFunction concept
Add a brief description for the use of singularity containers
Add information on OpenMP specific environment variables
Improve documentation for Dichotomy function
Update osx install instructions to fully load llvm install into environment
Minor refactoring of installation page, Update singularity weblinks
Add warning about compilation memory usage to install page
Extensions to triqs.css file
Set up fallback solution in FindMathJax.cmake
Update the description of versioning
Add C++2Rst generated rst files, Make the regeneration optional with target docs_cpp2rst
Update OSX install instructions
Clean old python-package dependencies from install instructions and docker files
Update homebrew formula and osx install instructions

fourier

Fix generic make_gf_from_fourier for block_gf and block2_gf
Make direct fourier (ImTime -> Matsubara) checks less rigid
Issue warning in k-mesh fourier for non-diagonal periodization matrix

gf

Generalize is_gf_hermitian and make_hermitian for imtime and rank<4> green functions
Explicitly check is_within_boundary for index_to_linear and index_to_point in Debug mode
Remove modulo operation from cluster_mesh::operator[]
Remove unnecessary modulo operations from index_to_linear of cluster_mesh FIX #725
Rename slice_t to value_t for all gf target types
Adjust the the delta(g) function in pytriqs.gf.tools after tail adjustments
Fix gf_indices construction in partial evaluation of Green functions

h5

Protect the write vector of size 0 in h5
Add missing h5_write/read for vector

itertools

Add range slicing capabilities with slice(Range,start,end) + test
Add range striding capabilities with stride(Range,step) + test
Move chunk_range into itertools, add omp_chunk (omp version of mpi_chunk) to itertools/omp_chunk.hpp
Add a doc example for enumerate

jenkins

Add sanitization build including both asan and ubsan
Make linux builds use requirements.txt
try to exclude large git packs from build
Switch ubuntu-clang build to libc++ packages
Add Dockerfile supporting msan with mkl

mc_generic

We added separate functions warmup/accumulate

mpi

Add range-adapting function mpi::chunk(Range) that distributes over all mpi ranks
Encapsulate generic mpi functionality in its own mpi namespace
Adjust slice_range/length to match the API of range(N,M,1) where M is excluded
Add a generic mpi_reduce_in_place function
Correction in mpi_reduce for compatibility against older mpis
Allow conversions mpi::communicator <-> boost::mpi::communicator if boost/mpi.hpp included
Rename slice_range->chunk_range and slice_length->chunk_length
Add std::string broadcasting

lattice

Store orbital positions and names for bravais_lattice, FIX #724
Add BrillouinZone member to tight-binding-lattice

operators

Add is_almost_zero(precision) function to many_body_operator FIX #745
Rename reduction_t -> data_t in fundamental op. set

packaging

Add Easybuild script for TRIQS release 2.1.1

pytriqs

Add missing imports of ‘warnings’ python module
Deprecate use of ‘inverse’ in fourier function names
Restore compatibility for old numpy versions
Important Bugfix in Gf * Mat and Mat * Gf arithmetic
Wrap fit_tail and fit_hermitian_tail for BlockGf
Generalize implementation of map_block for lambdas of general return type
Add utility class capture_stdout to capture output
Make sure to specify module dependencies in all desc files
Extend make_zero_tail functionality to work on (im/re)time Green functions
Extend mpi.bcast(x) to bcast(x, root = 0) and recv() to recv(source = 0)

General

Reduce hdf5 compression level from 8->1 for higher performance (negligible change in file sizes, substantial change in write/read times)

Version 2.1.1

TRIQS Version 2.1.1 introduces minor adjustments to the cmake files and the documentation. It further provides a build script for the EasyBuild framework.

jenkins

Manually pip install numpy first on osx
Rename docker repo to packaging

doc

Use short version of binder link in install page
Fix github logo

cmake

Synchronize and clean find_package modules for FFTW GMP GSL and NFFT
Allow compilation also with the parallel version of hdf5

General

Easyconfig Build Script for TRIQS release 2.1.1

Version 2.1.0

TRIQS Version 2.1.0 is a bugfix release. It resolves a variety of issues. In particular it addresses a series of stability issues with the new treatment of the high-frequency tails of the Green Function as it was introduced in Version 2.0.0.

When upgrading to TRIQS 2.1.0 be sure to account for the updated install instructions. The cpp2py tool will now be automatically installed together with TRIQS and should no longer be installed seperately. The corresponding cpp2py deb package should thus also be removed.

gf

Introduce g.target_space() to generate an idx range + test
Add density function for real-frequency gf/block_gf
GfReFreq density density_zero_T + test
Add functions is_gf_hermitian and make_hermitian + tests
Important fix in pytriqs/gf matrix product and add test, Fix #608

array

Add functionality to substack (vstack) matrices + test
Improve thread-safety of array_views (atomic counter)
Bugfix for iterators of length zero

clef

Fix Issue #475
Additional Tests for products of matsubara frequencies

BlockGf

Enfore string block-names in BlockGf python constructor
FIX in BlockGf converter to check that names are convertible to std::string

cmake

Fix a problem with improper usage of LIBRARY_PATH when using clang
Integrate cpp2py as a cmake sub-project
Check that compiler is either clang or gcc, Cleanup some intel remains
FindNFFT.cmake and FindTest.cmake are now installed to share/cmake/Modules
Adjust cmake-related install dirs to more standard directories
Replace Alps Find Lapack by System FindLAPACK.cmake
Check that cpp2py and triqs compiler match
Only generate but do not install the TRIQS modulefile
Export GIT_EXECUTABLE into TRIQSConfig

lapack

replace fortran wrappers
A fix that avoids unnecessary copies in gesvd gelss

lattice

Make tight_binding object h5 read and writeable + test
Fix h5 read/write for cyclic_lattice mesh

tail

Fix tail least-squares error: properly normalize, Small bugfixes
Fix assymetry bug in replace_by_tail
Fix in BlockGf functionality of make_zero_tail
Add fit_hermitian_tail function that enforces G(i,j)(iw) = conj(G(j,i)(-iw))
Add tail_issues test summarizing any resolved problems with high frequency moments
Adjust maximum fitting order based on largest fitted frequency
Important Bugfix in known_moment fitting

det_manip

Add try_change_col_row and complete
expose precision warning and error bounds

atom_diag

Incorporate patch for empty subspaces
We now expose n_min, n_max and f_shell + test

mc_tools

Assert that a move has been registered in attempt() FIX #663
collect_results: Inform user that we are waiting for other mpi-threads
make measure timer optional, Fix #650

doc

Add warning about compilation memory usage to install page
Commit generated rst files, add an optional target for regeneration (docs_cpp2rst)
Add documentation for the fit_tail functionality, update to fourier docs
Change brew install instructions to use python@2
Updated install instructions after cpp2py inclusion
Update install script for master branch

General

Fix the delta(g) function in pytriqs.gf.tools after tail adjustments
Generalize fit_[hermitian_]tail for BlockGf, Some cleanining in make_gf_from_fourier
time_pt h5 serialization
Add REQUIRES macro for clang/gcc to start using concept-style template constraints
Bugfix in linear interpolation, adjust rouding error margin, FIX #668
Add missing HDFArchiveInert import to pytriqs.archive FIX #671
Fix MeshPoint arithmetic in Python FIX #557
Fix backward compat for mesh_brillouin_zone h5_read
Generalize the density(G, tail) function to block Gfs
Add range generating function product_range(i,j,k,…) + test
Add python function make_zero_tail in accordance with cpp implementation
Add key-word argument for center of SemiCircular
Generalize legendre functionality for arbitrary target types
Fix Issue #649, #638, #624, #581, #594
Add comparison of tight_binding object for c++ and python
Add known moments argument to density calulculation
Add make_gf_from_fourier<n1,n2>(Gf_multivar, mesh1, mesh2)
Add wrapping of fit_tail for scalar_valued gf’s
Add real / imag for block[2] gf and test

pytriqs

Add fit_legendre(gt,order) function + test
Adjust descriptors for BlockGf Functionality FIX #106
Fix of Flat descriptor for scalar_valued gf

fourier

Fix generic make_gf_from_fourier for block_gf and block2_gf
Make direct fourier (ImTime -> Matsubara) checks less rigid
Updated Python Fourier test for BlockGf
Allow known_moment fitting for block_gf and block2_gf
Assume vanishing 0th moment in tail-fit, improved error msgs

Version 2.0.0

fourier,tail

Allowing known moments in direct fourier to python interface

cmake

Add -Og flag for debug mode

hdf5

enable compression in c++ h5write of array / array_stack

arrays

Add swap_index_view

doc

wip
remove tail doc for C++

gf/py

Add g + 1, 1+g for scalar_valued gf. Clean implementation

py

Add wrapper for density for scalar_valued

General

grab the version number from the latest annotated git tag
Move out ipython notebooks to github.com/OParcollet/tail_studies
Update Dockerfile.build
add back Jenkinsfile
Adjust fourier known moments interface, all tests passing
Fourier real, WIP. Dont fit moments for retime
Add known moments to set_from_fourier functions
More verbose mesh print functionality
Adjust interface of tail_fitter and tail_fit_on_window
Exposet n_tail_max to user. Change fit_tail API.
Fix ambiguity in fit_tail for imfreq. Add wrapper in python
Add fit_and_replace function for backward compatiblity, Add restricted_view(Gf,N), Tests
Putting tail_fitter into refreq, further cleaning
disabling gf mpi_gather / scatter functionality in tests
Bugfix in flatten2d for empty array, cleaning and test
Fixing fourier imtime and test
Fix array comparison of borrow and nonborrowed view
Add fourier block test
Add points around beta to Fit Derivative function
Move to order 8
Descriptor Fourier updaate
add back density test
Add working notebook for gtau tail
Implement evaluator, adding tests, refactoring/checking failing tests
BUGFIX in multivariable get_tail call, refactoring and cleaning
Moving prod mesh deduction rule and std::pair print functionality
Add get_tail functions for multivariable Green functions + test
BUGFIX in imfreq.hpp index map for results
Add initializier list constructor for rank=3 arrays
Minor refactoring in density.cpp
Adjust direct fourier and refactor
update notebook
Adjust set_tail_parameters and wrap, reenable direct fourier
Making the vector with the fitting indeces shared, minor refactoring
Switch to a vector of indices for the fitting procedure
Automatically determine number of points in tail and step
push notebook
Fix R =1, simplify code.
Add testing nb : temporary
Build only Vandermonde on first get_tail call and reuse
Bugfix, fixed moment fitting working
Adding implementation of known moments fitting
update itertools test for make_product, cleaning
clean gelss_cache, return lls error, introduce make_product(array<range,N>)
add gesvd header include to gelss
Rename lapack test, move gelss_cache into gelss.hpp
Add gelss_cache object, test and gesvd lapack interface
tail notebook
Revert “draft complex_Freq”
draft complex_Freq

travis

Disable clang

gf

Add Pade for scalar_valued function
Add evaluator with slice
density for bosonic Gf
Evaluator on BZ.
Add Evaluator for g(k,om) : experimental
Add * and sign for statistic_enum
Add linear_dims in Python interface

tail

Add replace_by_tail without n_min
Rename get_tail -> fit_tail, further cleaning after creation of tail_fitter class
pulling out tail_fitter
Remove old tail in Python : port tests
Remove Old Singularity, further cleaning and fixes
Add wrapper for get_tail with known moments
Replacing tail in fourier / density, smaller bugfixes
Adjust n_moments automatically
Add tests

pytriqs

Small fix in add of gf
Add map_block function to pytriqs.gf, maps function to every element of Block[2]Gf
adding fourier factory functions to python interface + tests

pytriqs/gf

fix typo in new add scalar code
Adding functionality for scalar_valued gf in python + tests

test

gf_density boson test fails! n = infty…
tail fit sigma cancellation test

tail,fourier

Refactoring fourier matsubara and fourier lattice tests

###fourier

Add checkfor known moments to fourier
Adjustments in gf_fourier.py for block_gf and precision
add overloads for block/block2, some tests and cleaning
Additional fourier tests and test cleaning
Adding factory functions for lattice fourier + tests

Version 1.5

To port an application’s cmakelists:

The best is to look at a complete example, ctint tutorial or cthyb.
Import TRIQS AND Cpp2Py which are 2 separate packages now.
We now use modern cmake techniques, i.e. imported targets
Simply link your target to triqs (imported target).

Remove TRIQS_CXX_DEFINITIONS TRIQS_INCLUDE_ALL and co.
Obsolete : TRIQSTest are deprecated. Cf cthyb and ctint tutorial for examples.
build_pytriqs is also removed. Cf test/python in cthyb to set up the environment variable properly
New Python interface for Gf.

EXPLAIN

API changes

Remove the gf.local module, simply use gf

from pytriqs.gf.local import ... --> from pytriqs.gf import ...
g.indices -> g.indices[0]
Change gf_struct_t in fundamental_operator_set.hpp from

std::map<std::string,std::vector<std::variant<int, std::string>>>

to

std::vector<std::pair<std::string,std::vector<std::variant<int, std::string>>>>

to properly maintain the order of blocks.
In any Python script, replace e.g.

gf_struct = { "up" : [0, 1], "dn" : [0, 1] } by

gf_struct = [ ["up", [0, 1]], ["dn" : [0, 1]] ]

Deprecation

Version 1.4

Documentation

Replace Doxygen by the local simpler tool c++2doc.

Installation

boost mpi is no longer detected by triqs. You can either add 2 lines to detect it in CMake, or port your apps to triqs::mpi. To port an apps using mpi :
- detect boost mpi lib, and link to it, using e.g. in CMakeLists :
  
  find_package(Boost ${BOOST_VERSION} REQUIRED COMPONENTS mpi serialization system) link_libraries(${Boost_LIBRARIES})
- include “boost/mpi.hpp” if needed.
The library is installed in C++14 mode.
New install/build conventions for apps. Here are the changes to be made:
- in _desc.py
1. m = module(full_name = 'module_name', app_name='application_a') (instead of full_name="pytriqs.applications.application_a.module_name")
2. m.use_module("gf", "triqs") (instead of m.use_module("gf"))
3. m.add_include(... with path relative to c++ dir (not relative to current dir)) (e.g. add_include(solver_core.hpp) instead of add_include("../c++/solver_core.hpp"))
- in CMakeLists.txt
1. add line include_directories(c++)
- in python/CMakeLists.txt
1. change python_destination: remove pytriqs.applications…
2. change triqs_python_extension: change to triqs_python_extension_and_install, and remove second argument
3. change install DESTINATION : replace variable TRIQS_PYTHON_LIB_DEST with PYTHON_LIB_DEST_ROOT
- in your python scripts:
1. replace everywhere pytriqs.applications.* with *
A more detailed documentation can be found here: https://triqs.github.io/triqs/1.x/tutorials/using_the_lib/application_structure.html

Many-body operators

They are now polymorphic, they can handle complex and real case. many_body_operator is not a template any more. many_body_operator_generic is the general case.
The are in triqs::operators namespace (moved from utility).

Green’s functions

Added support for complex G(tau). By default G(tau) is complex.
Accordingly G(iw) is defined by default on the full (positive and negative) frequency axis. Plotting is affected.
[API break] As a consequence G.data is twice as big. Now G.data[0] refers to the smallest negative frequency so older codes using direct data access will break. The n^th frequency can be retrieved with G(n) which is the recommended usage as it is independent from the storage details.
Fourier transforms have been updated.
When writing to HDF5:
- If the imaginary part of G(tau) is zero, then G(tau) is written as a real array (to gain space) otherwise it is written as a complex array
- If the negative and positive frequencies of G(iw) are all equivalent through G(-iw) = G(iw)* then only the positive frequencies are saved (to gain space). Otherwise the full axis is written
- Note that the behavior described above is only followed when writing to the HDF5 file. When a G(tau) or a G(iw) is read from the HDF5, it will always be turned into a complex G(tau) or a G(iw) on the full frequency axis.

Tests

All c++ tests have been ported to Google test.
The c++ test tools have been reorganized into triqs/test_tools. The google test sources are there as well as two headers gfs.hpp and arrays.hpp with macros to easily compare arrays and Green’s functions within a google test code.
The test cmake files have been simplified. There are just two macros to run a test:
- add_cpp_test(testname) that adds a c++ test.
- add_python_test(testname) that adds a python test.
- From an external project these macros are called triqs_add_cpp_test and triqs_add_python_test.
For both tests, if there is a file testname.ref then the output of the test, written in a file testname.out will be compared to testname.ref and the test will fail if they are different.
It is now up to the user to check a result against a reference archive. As a convention, the reference archives end with .ref.h5 and the test generates a file .out.h5. The program h5diff is no longer used by the library (h5diff had several limitations). The python tests have been changed accordingly.
The module pytriqs.utility.comparison_tests has functions that make it easy to compare arrays and green’s functions in a python script.
The module pytriqs.utility.h5diff allows to compare two archives.

Version 1.3

Installation

TRIQS depends on a number of third-party Sphinx extensions to build its documentation. These extensions are now installed under ${CMAKE_INSTALL_PREFIX}/share/triqs/sphinxext, in order to let TRIQS-based application to reuse the extensions and to inherit the visual style of the docs.
Preinstalled Sphinx extension sphinxcontrib-doxylink is not needed anymore to build the documentation.

Green functions

New Python method DOS.copy().
New convenience functions in module pytriqs.gf.local.tools,
- inverse(): compute the inverse of a Green’s function;
- delta(): compute Delta_iw from G0_iw;
- dyson(): solve Dyson’s equation for given two of G0_iw, G_iw and Sigma_iw to yield the third;
- tail_fit(): fit the tails of Sigma_iw and optionally G_iw;
- read_gf_from_txt()/write_gf_to_txt(): read/write a GfReFreq from/to text files.

Many-body operators

HDF5 support.
Various utilities related to the many-body operators are organized in a separate sub-package pytriqs.operators.util. It includes the following modules,
- hamiltonian: commonly-used Hamiltonians, Slater, Kanamori, density-density;
- U_matrix (moved from dft_tools): construction of interaction matrices;
- observables: operators of commonly used observables (S_z, S^2, L_z, L^2, L*S and so on);
- op_struct: auxiliary functions to work with spin and orbital indices.

Monte-Carlo tools

Function mc_generic::start() returns different exit codes depending on the way it has been stopped, by receiving a signal or by stop_callback().

Determinant manipulation

New functions insert2(), remove2(), change_row() and change_col(), which are combinations of try_* and complete_operation().
New functions insert2_at_end(), remove_at_end() and remove2_at_end().
Optimized version of change_one_row_and_one_col() and other minor optimizations.

HDF5

Support for unsigned long long.
The lists and tuples in Python are now written by hdf_archive with keys as “0”, “1”, “2”, “3”, instead of “00000000”, “00000001”, “0000002”, “0000003”, … This is necessary for C++ compatibility, where std::vector<T> is written in HDF5 as a subgroup with object named by their number, for generic T (i.e. not int, double, std::string). This change is backward compatible: old archive can be read by new code, but would break h5diff.

c++2py

Support for rich comparison methods.
Make sure to include array converter in gf converter
New C++ attribute ignore_in_python that prevents a class method from wrapping in Python.
One can use two special line prefixes, type: and default: when documenting a member of the parameter class. They allow to override the corresponding fields in the generated table.
Converters for unsigned int, unsigned long and unsigned long long.
Converter for std::tuple (from any Python sequence/to tuple()).
std::pair is now converted to tuple().

Tests

The Google Test framework (https://github.com/google/googletest) has been adopted by the project. Some of C++ test have been ported to it.
New header file test_tools.hpp with convenience functions and additional GTest macros for C++ testing.

Miscellaneous

Added a reference to a Computer Physics Communications paper about TRIQS.
Numerous updates to the documentation.

Version 1.2

C++

New wrapping of boost random generators. No effect on API.
HDF5 cleaned, now using only C library (not C++) for simpler installation.

Python

New wrapper tool to glue C++ and Python. Cython is gone.

Green Functions

transpose() method now returns a NEW green function, like conjugate(), etc…
Suppress the possibility to save/load in HDF5 for a tail alone (must be part of a GF).

Version 1.1

New constructors for the gf [api change]
Fix for gf expression templates
The gf tails now have fixed size to avoid mpi problems
Fixes in gf expression templates
New python random generator interface
Fixes for issues #11, #18, #25

Version 1.0

There have been changes from versions 0.x to 1.0.0 that will most likely have consequences for your scripts and archives.

Python classes

The number of python classes in the old 0.x releases was increasing with no clear naming convention. In TRIQS 1.0 we have unified the naming of the classes following the PEP naming conventions <http://www.python.org/dev/peps/pep-0008/#naming-conventions>_:

Package and module names: lowercase with underscores
Class names: CapWords
Function names: lowercase with underscores
Function and method arguments: lowercase with underscores

Archives

We provide an update script porting_tools/update_archive.py which should help you upgrade your archive. The usage is very simple::

$ python update_archive.py old_archive new_archive

where old_archive is your old archive to be upgraded and new_archive is the name of the new archive. If you encounter problems please post an issue with a copy of your archive.