d2d731bb3a
Removed python output in compilation
2022-12-05 14:54:55 +01:00
9348c1876b
Typo
2022-11-18 11:03:18 +01:00
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
659110aa38
Minor fix to indicate that trexio is a custom module
2022-07-28 13:48:39 +02:00
83a5308086
Adapt the description [Guix]
2022-07-26 16:46:18 +02:00
351c2bcffa
Update manifest to link against any HDF5
2022-07-26 15:54:33 +02:00
25517f3f77
Update the Guix manifest file for trexio package
2022-07-26 14:05:30 +02:00
4ed3e0c6d0
Implement trexio_has_group templates
2022-07-04 11:22:31 +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
q-posev
a2fee3164b
[WIP] text back end
2022-04-11 09:26:54 +02:00
68d34a0ace
use built-in trexio_text_free_group function for garbage collection
2022-02-14 10:44:04 +01:00
q-posev
550cc73603
Fix portability issue with sed on MacOS
2022-01-26 14:00:05 +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
Evgeny Posenitskiy
dcb976010f
Automate build and upload of CPython wheels ( #72 )
...
* use PyPA build package to produce wheels
* update the Makefile and install_pytrexio to use PyPA build package
* remove MacOS-11 from runners
* [MacOS] portable expression for FreeBSD sed
* disable usage of NUMPY_INCLUDEDIR env variable
* activate PyPI upload and disable TestPyPI
2022-01-07 18:47:23 +01:00
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
e3a1e51702
better detailed dict
2021-12-09 16:15:17 +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
d44883f0ea
add search bar
...
close #40
2021-11-19 12:50:12 +01:00
ae753108ff
move FindTREXIO and cmake_uninstall modules in cmake directory
2021-11-17 11:02:35 +01:00
6feef1cd5f
add custom uninstall target to CMake
2021-11-16 18:10:36 +01:00
f389ba2952
[WIP] better FindTREXIO module (following FindSDL2 example)
2021-11-16 11:37:11 +01:00
7fa07bf7e7
[WIP] working Guix project config file
...
TODO: implement possibility to build from the GitHub repo OR without hdf5
2021-11-12 17:00:04 +01:00
320697ee8d
[WIP] FindTREXIO.cmake file
2021-11-09 16:52:43 +01:00
4b225f142e
explicitly define HAVE_HDF5 in trexio.h for Python builds
2021-11-01 11:58:04 +01:00
9f2b4b9075
Remove warning when tangling
2021-10-06 10:31:06 +02:00
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
b1f1aee7ab
Merge branch 'master' into swig-python
2021-09-10 14:04:15 +02:00
