cb7956ef83
Rename datatype buffer -> buffered
2022-10-04 15:56:19 +02:00
b36b63347f
Refactor to allow arbitrary dimensions of sparse datasets
2022-09-28 12:17:54 +02:00
99d0ef70bd
Remove excited state switch for I/O and add state_id
2022-09-28 10:22:56 +02:00
6ba8c5ddc3
Buffered floats v1: determinant tests pass
2022-09-27 19:56:09 +02:00
5e4531f810
Typos
2022-07-01 10:29:44 +02:00
24b1ce6b35
Adapt the generator for dim readonly
2022-05-18 11:55:40 +02:00
q-posev
0ec37e59b5
Exclude write_determinant_num funcs from the public API
2022-04-29 14:59:25 +02:00
q-posev
3a7707ed86
Patch the generator
2022-04-12 00:44:53 +02:00
68d34a0ace
use built-in trexio_text_free_group function for garbage collection
2022-02-14 10:44:04 +01:00
8c157454d3
[WIP] add delete_group functions to the generator
2022-01-24 10:10:45 +01:00
Pablo Lopez Rios
9e5d81b292
Use c_int64_t and c_int32_t as requested by Evgeny Posenitskiy.
2022-01-19 10:23:11 +00:00
Pablo Lopez Rios
0e9b9f1900
trexio_f: fix complaints from gfortran 11, including data type issues
...
This includes:
* Define kind of arguments of bind(C) procedures using the relevant C
types provided by iso_c_binding.
* Replaced "call exit(1)" with "error stop 1".
* Fixed a couple of implicit type conversions between 4-/8-byte
integers.
The first two fix compilation of the Fortran module with -std=f2008.
2022-01-18 16:58:07 +00:00
2639b76a6e
optimize storage of indices depending on the size_max variable [TEXT]
2021-12-17 15:32:03 +01:00
2e99a14b6e
read dim variable of sparse dset to compress storage of indices in HDF5
2021-12-14 18:03:51 +01:00
32192f53aa
fix bug in the generation of n-index functions for TEXT
2021-12-10 16:12:19 +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
61ea409c58
Modified density matrices
2021-12-08 12:28:37 +01:00
bf5c651220
refactor to set common dtype substitutions in a function
2021-12-07 10:14:27 +01:00
e340c6541d
adapt the generator to work for an arbitrary number of indices in sparse dset
2021-12-03 16:56:45 +01:00
ed3bde973e
[WIP] more general templated variables for sparse data
...
+ renamed templated variables with std_dtype_in|out suffix into _format_scanf|printf for clarity
2021-12-03 15:42:40 +01:00
83c926fd6b
replace offset_data arg with pointer arithmetics
2021-12-01 09:56:31 +01:00
d3ba8f3652
[WIP] working generator for sparse functions
...
+ remove trailing whitespaces
2021-11-30 16:30:36 +01:00
72c8d01f34
adapt consistency check of array dimensions for dim type
2021-09-22 11:23:17 +02:00
0167a53d50
add dim type for dimensioning variables in the trex.json
2021-09-22 10:56:25 +02:00
11a17c65d3
add attr_ prefix to the template file name for numerical attributes
2021-09-21 10:41:37 +02:00
c22e9d2925
put back sanity check that dimensioning variables are positive
2021-09-20 17:00:05 +02:00
2497a80f90
adapt triggers in the generator_tools
2021-09-20 15:51:57 +02:00
261e7c8b84
modify front end for more general numerical attributes
2021-09-20 13:16:44 +02:00
fdc9a975b9
add empty line between function headers
2021-08-30 12:52:36 +03:00
4c28a4cac8
add type converters for numerical arrays in read/write Python functions
2021-08-26 13:14:46 +03:00
8608e5d541
enable metadata I/O
2021-06-15 18:40:48 +02:00
ac45a937af
Merge branch 'master' into add-strings
2021-06-15 11:49:42 +02:00
b92a15cce7
add top-level read/write functions for string arrays [fortran]
2021-06-15 10:20:01 +02:00
a39784dc51
adapt the generator to populate string attributes
2021-06-11 18:16:42 +02:00
b67d1c2cb2
adapt the generator for arrays of strings [text]
2021-06-11 14:45:42 +02:00
bec752361c
Index OK
2021-06-10 01:49:43 +02:00
5abac3fec2
[WIP] working write dset of strings, but with memory leak [text]
2021-06-09 18:10:59 +02:00
3082dbbaf3
[WIP] adapt generator for string attributes [front,hdf5]
2021-06-04 15:36:18 +02:00
1647e76fcf
[WIP] adapt generator for string datasets
2021-05-31 16:39:21 +02:00
7ddb9228f1
split dataset files in _str and _data groups
2021-05-27 15:03:13 +02:00
70531b0ff6
more general group_dset_h5_dtype variable in the templates [hdf5]
2021-05-27 13:59:45 +02:00
Evgeny Posenitskiy
29d927675e
Major refactoring of the generator script ( #47 )
...
* minor cleaning
* create functions for dictionary parsers in the external file
* remove files_exclude since post-processing does the job
* no need to have group_group_dset when propagatin dsets
* oneliner for paths to templates
* add dset_per_group dict
* add function to iteratively populate string based on triggers list
* added recursive replacer for numbers
* add recursive replaces for datasets
* add function for text groups [iterative+recursive upd]
* do not define triggers in the master script
* transition to helper dictionaries
* cleaning
* comment main code blocks
* rearrange parameters
* add documentation strings to the functions
* minor cleaning and changes
* adapt build_trexio script
* add consisteny check for dimensioning variables
2021-05-26 19:11:46 +02:00
