fc08ee68ef
Merge branch 'master' of github.com:TREX-CoE/trexio
2022-01-05 14:05:25 +01:00
Evgeny Posenitskiy
c687c80f92
Merge pull request #71 from TREX-CoE/add-sparse-datasets
...
Add Python API for sparse datasets
2022-01-05 13:57:32 +01:00
b65ec031dc
rename returned variable to n_int_read
2021-12-27 17:17:00 +01:00
4ef5386ae6
[cppcheck] fix some warnings
2021-12-27 16:29:26 +01:00
6ab5c67ebe
[pre-release] upgrade versions and produce wheels for CPython 3.10
2021-12-27 16:26:17 +01:00
0cadb4ea0b
add the tests for the top-level Python API of sparse data
2021-12-27 14:02:58 +01:00
31ffa574ab
finish top-level Python API for sparse data
2021-12-27 14:00:46 +01:00
722c546113
documentation for sparse arrays
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+ add safe functions to Fortran API
2021-12-24 12:40:23 +01:00
c92cae947f
[WIP] adapt the test of the low-level (pytrexio) API for sparse data
2021-12-24 11:51:06 +01:00
c18a330eab
[WIP] working read/write of sparse data in the low-level (SWIG) Python API
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TODO: top-level Python API with error handling and truncation of output arrays when EOF is encountered (low-level API fills the remaining elements with garbase)
2021-12-24 11:49:54 +01:00
0a8aa638f6
fix double deallocation in text back end
2021-12-23 18:49:00 +01:00
72897e4b5d
[WIP] read/write of sparse data in Python
2021-12-23 18:27:24 +01:00
c2376bf168
Fixed bug in text back-end when reading empt attributes
2021-12-23 18:21:17 +01:00
Evgeny Posenitskiy
8ca74ffef1
Merge pull request #70 from TREX-CoE/add-sparse-datasets
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- Add sparse datasets
- Modularize generator_tools.py
2021-12-17 17:13:22 +01:00
q-posev
31ccd27a0a
fix warnings on MacOS
2021-12-17 17:07:53 +01:00
2639b76a6e
optimize storage of indices depending on the size_max variable [TEXT]
2021-12-17 15:32:03 +01:00
1e457c497d
Merge branch 'add-sparse-datasets' of github.com:TREX-CoE/trexio into add-sparse-datasets
2021-12-17 13:33:42 +01:00
daa5bdb3cc
(inout) buffer size instead if (out) [Fortran]
2021-12-17 13:33:27 +01:00
314beb58c9
refactoring done; moved common blocks into _hdf5_open_read_dset_sparse
2021-12-17 13:32:35 +01:00
5605be77bb
Merge branch 'add-sparse-datasets' of github.com:TREX-CoE/trexio into add-sparse-datasets
2021-12-17 11:03:29 +01:00
9b4d11be69
Better documentation in examples
2021-12-17 11:03:09 +01:00
1c49c81da8
[WIP] refactoring; write_dset_sparse done
2021-12-16 16:52:35 +01:00
968cfaa3bb
Merge branch 'add-sparse-datasets' of github.com:TREX-CoE/trexio into add-sparse-datasets
2021-12-16 11:06:12 +01:00
fafb155228
return the number of read elements if read_sparse reached EOF
2021-12-16 11:05:57 +01:00
0837da9bbe
Added documentation
2021-12-16 00:11:36 +01:00
1514f6eb83
Merge branch 'master' into add-sparse-datasets
2021-12-15 22:54:30 +01:00
6705f199b8
Removed -no-install
2021-12-15 13:46:32 +01:00
2e99a14b6e
read dim variable of sparse dset to compress storage of indices in HDF5
2021-12-14 18:03:51 +01:00
a8b251d820
write sparse values and compress int indices depending on the max num value
2021-12-14 18:02:58 +01:00
ba758e991f
improve tests
2021-12-14 17:46:04 +01:00
b90abcc307
fix memory leak in the Fortran test
2021-12-13 09:59:27 +01:00
070ef06818
better error handling for HDF5
2021-12-10 16:49:31 +01:00
32192f53aa
fix bug in the generation of n-index functions for TEXT
2021-12-10 16:12:19 +01:00
1c16b75992
adapt HDF5 back end to be generated for an arbitrary number of indices
2021-12-10 16:02:38 +01:00
9f5ee463e1
only shift indices that have been read to the buffer (EOF case)
2021-12-10 14:02:05 +01:00
7afb53be49
implement shift of sparse indices to be one-based in Fortran
2021-12-10 11:34:37 +01:00
02a1350893
Merge branch 'add-sparse-datasets' of github.com:TREX-CoE/trexio into add-sparse-datasets
2021-12-09 16:23:46 +01:00
2731b5dd6b
add tests for I/O of floating point attributes
2021-12-09 16:23:22 +01:00
e3a1e51702
better detailed dict
2021-12-09 16:15:17 +01:00
69e52d3071
add tests/trexio_f.f90 module file to CLEANFILES
2021-12-09 16:14:28 +01:00
e00f3b106e
working HDF5 I/O for sparse indices
2021-12-09 16:13:28 +01:00
e774cb6852
add read_size function to HDF5 back end
2021-12-09 14:10:51 +01:00
Evgeny Posenitskiy
3fc3a780b2
Merge branch 'master' into add-sparse-datasets
2021-12-09 09:56:19 +01:00
c17297ca1d
fix generator for single floats
2021-12-09 09:48:55 +01:00
fcf84ebb8c
Merge branch 'add-sparse-datasets' of github.com:TREX-CoE/trexio into add-sparse-datasets
2021-12-09 09:28:27 +01:00
d001844c2f
[WIP] working write_ for chunked extensible (sparse) datasets
2021-12-08 17:26:55 +01:00
ddcfff0f83
add the unit test for HDF5 back end
2021-12-08 17:24:16 +01:00
61ea409c58
Modified density matrices
2021-12-08 12:28:37 +01:00
52a82ea48e
Make zero beta electrons possible
2021-12-07 17:59:48 +01:00
46a381550e
adapt Fortran test to proper indices for sparse data
2021-12-07 14:43:42 +01:00
