mirror of
https://github.com/TREX-CoE/trexio.git
synced 2024-11-03 20:54:07 +01:00
70 lines
2.6 KiB
Plaintext
70 lines
2.6 KiB
Plaintext
CHANGES
|
|
=======
|
|
|
|
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 <ecp> group in trex.org in order to simplify the
|
|
access to both local and non-local quantities
|
|
- Adapted data structure of the <basis> group to be consistent with the <ecp>
|
|
|
|
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
|