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