CHANGES ======= 2.4 --- - Added state/energy - Made state/id an index instead of an int 2.3 --- - Removed dependency to hdf5_hl - Fixed Fortran interface on 32-bit (e.g. i386) architectures - Changed the structure of the state group - Sparse data type is patched to work with different dimensions - Safer cleaning of the output files in TREXIO_TEXT tests - The global `state` switch is replaced with `state_id` attribute - Added `float buffered` type for vectors like CI/CSF coefficients - .git folder is no longer needed to activate TREXIO_DEVEL mode - Renamed debian folder into helpers-debian - Added plane wave basis set - Added trexio_to_bitfield_list functionality - Added `trexio_has_group` functionality - Added numerical integration grid (`grid` group) - Added OCaml binding - Added spin and energy in MOs - Added CSF group - Added Jastrow group - Added Amplitude group - Added Cholesky-decomposed two-electron integrals - Added Cholesky-decomposed RDMs for Gammcor - Added `trexio_flush` functionality - Optional compilation `--without-fortran` 2.2 --- - Added `dim_readonly` data type for read-only dimensions - Added I/O for the CI determinants (lists and coefficients) in #91 - Merged local and non-local components of pseudopotential integrals in #89 - Added QMC components to the format in #89 - Added debian packaging in #84 - Added support for Python-ic `with` statements - Merged local and non-local pseudopotential integrals in #86 - Fixed backwards incompatibility of the `TREXIO_TEXT` back end in #82 - Added `TREXIO_AUTO` back end for read-only mode (`r`) in PR #80 - Added unsafe mode (`u`) to `trexio_open`. When enabled, data can be overwritten (using conventional `trexio_write`) and groups can be deleted (using new set of `trexio_delete_[group]` functions). Also added `unsafe` attribute to the `metadata` group to indicate that the file might be inconsistent. See PR #79 - Added `trexio_info` function (prints basic info about the library) in PR #78 - Added `trexio_inquire` function (checks validity of TREXIO files) in PR #75 - Fixed ISO_C_BINDING types in the Fortran API (`trexio_f.f90`) in PR #74 and #77 - Fixed code generation and some missing dependencies in CMake in PR #74 - Fixed portability issue with sed on MacOS so that `make python-install` works - Clean `docs` folder only in the maintainer mode 2.1 --- - Automatic maintainer mode in PR #66 - Optional compilation without HDF5 in PR #67 - Support for CMake build-system and GNU Guix package management in PR #69 - Add sparse datasets (e.g. for RDMs and 2e ERIs) in PR #70 - Add Python API for sparse datasets in PR #71 - Automate build and upload of CPython wheels in PR #72 - Documentation: changed ordering of AOs in spherical basis 2.0 --- - Fixed data structure of the group in trex.org in order to simplify the access to both local and non-local quantities - Adapted data structure of the group to be consistent with the 1.1 --- - Fixed bug when trying to lock read-only file in text back-end - Raise autoconf error when not in developer mode - Add version attributes to the Fortran module - Remove PACKAGE_VERSION definition from trexio.h 1.0 --- - Python API developed with the SWIG code generator and deployed on PyPI and Binder - Memory-safe functions introduced for write/read operations with arrays - Better handling of single numerical (int/float) attributes + new dim type (strictly positive integers) - Added functionality to return the error code from the trexio_open function - Pinned minimal numpy version for the Python API build and distribution [to be tested] - Parallel unit tests in C 0.3 --- - Using libtool/automake - Rewrote generator