q-posev
e5d6104a63
[WIP] determinants
2022-04-06 18:26:57 +02:00
e43dde90d9
If nelec != nup+ndn, rewrite nelec
2022-03-31 13:55:50 +02:00
15c8e10184
Added test
2022-03-31 13:53:57 +02:00
8262b97104
Merge branch 'walkers' of github.com:TREX-CoE/trexio into walkers
2022-03-31 13:34:41 +02:00
0e75cb42b5
Add support for Python with statement
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(see PEP 343 for more details)
2022-03-07 14:12:31 +01:00
68d34a0ace
use built-in trexio_text_free_group function for garbage collection
2022-02-14 10:44:04 +01:00
5eb697abcc
[WIP] refactor read_group set of functions to read data in arbitrary order
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This fix is required to fix backwards compatibility issue of TEXT back end. In the meantime, the custom garbage collector from generator_tools which was deallocating previously allocated memory (datasets and strings) is no longer valid here since the order of allocation can be atrbitrary. This requires a new custom garbage collector, maybe as a separate functions in TEXT back end
2022-02-07 15:57:38 +01:00
999dd2065a
update documentation of the trexio_open function
2022-02-04 11:21:56 +01:00
246847b8d5
Merge branch 'master' into add-auto-backend
2022-01-25 16:24:34 +01:00
a65b22eebb
add TREXIO_AUTO back end for READONLY (r) mode
2022-01-25 14:59:51 +01:00
4e5bb5472a
remove merge leftovers
2022-01-25 13:17:49 +01:00
dcdac7dbf9
add metadata_unsafe attribute to trex.json; write it upon first unsafe trexio_open
2022-01-25 11:13:32 +01:00
8947f6caa7
Merge branch 'master' into add-unsafe-open-mode
2022-01-24 18:25:52 +01:00
82e7cd058b
add overwriting functionality for unsafe mode [HDF5]
2022-01-24 16:15:31 +01:00
f68a59417e
add overwriting functionality for unsafe mode [TEXT]
2022-01-24 16:13:27 +01:00
179e0c8dfc
document the HDF5 issue with releasing the free space
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suggest using h5repack after each deletion to get the file size right
2022-01-24 11:52:25 +01:00
6fe5a1eaa7
[WIP] add delete_group functions and unsafe trexio_open mode
2022-01-24 10:10:16 +01:00
Evgeny Posenitskiy
f3d17da7b8
Merge branch 'master' into add-inquire-functionality
2022-01-21 12:33:32 +01:00
734f813544
remove C-kind integer types for TREXIO_VERSION-s in Fortran
2022-01-21 12:28:15 +01:00
3e65a74676
better documentation for trexio_inquire function
2022-01-21 10:07:36 +01:00
2a9cfb3fa4
[CMake] add minor support for pthreads and stdint
2022-01-20 17:32:01 +01:00
4afd9cf2c1
Merge branch 'master' into add-inquire-functionality
2022-01-20 14:32:50 +01:00
23c1601442
add trexio_info function
2022-01-20 14:21:54 +01:00
8817a86cf6
Minor fixes
2022-01-20 11:13:28 +01:00
7cb1ca8d68
add missing checks for NULL pointers
2022-01-20 10:54:22 +01:00
73a8ef1925
Renamed backend -> back_end for consistency + Better type names, using types in functions.
2022-01-20 09:58:27 +01:00
0651ef66b6
Removed erroneous c_double
2022-01-19 22:03:25 +01:00
81c41c1ffc
Merge branch 'master' into iso_fortran_env
2022-01-19 19:45:58 +01:00
78c632f93f
Merge pull request #74 from TREX-CoE/build_fixes
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Build fixes
2022-01-19 19:33:23 +01:00
e3d1026a41
iso_c_binding
2022-01-19 19:16:03 +01:00
16e9a815d2
Using iso_c_binding types in trexio_f.f90
2022-01-19 19:13:52 +01:00
550c5c3954
implement trexio_inquire function in front and back ends
2022-01-19 14:06:10 +01:00
Pablo Lopez Rios
57973eaca0
templator_front.org: undo two unnecessary changes
2022-01-19 10:38:01 +00:00
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
36a05c184d
Use cmake's configure_file() as suggested by Evgeny Posenitskiy.
2022-01-19 10:14:31 +00:00
Pablo Lopez Rios
0e9b9f1900
trexio_f: fix complaints from gfortran 11, including data type issues
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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
Pablo Lopez Rios
f89e542f26
gitignore editor swap/backup files, suggested build directory, build byproducts
2022-01-18 14:14:27 +00:00
Pablo Lopez Rios
12a7454c0c
Fix cmake compilation.
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This includes:
* Declare generated source files in include/ as GENERATED in
TREXIO_DEVEL mode.
* Generate include/config.h with version components from project
delcaration, and for good measure have src/templates_front/build.sh
set version components to 0 if not present.
2022-01-18 14:04:00 +00:00
acff2de611
safer struct
2022-01-07 11:58:24 +01:00
64081e46ad
cppcheck fixes
2022-01-07 11:50:55 +01:00
98e303ffe2
Merge branch 'master' of github.com:TREX-CoE/trexio
2022-01-07 11:22:44 +01:00
3f4b8e2c7e
cppcheck fixes
2022-01-07 11:21:12 +01:00
dbb6f78397
cppcheck fixes
2022-01-07 11:01:23 +01:00
3787226fd1
overlapping changes
2022-01-07 09:58:03 +01:00
1f7386c4ca
Missing break in front end
2022-01-07 08:57:45 +01:00
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
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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
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
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
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
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
1c49c81da8
[WIP] refactoring; write_dset_sparse done
2021-12-16 16:52:35 +01:00
fafb155228
return the number of read elements if read_sparse reached EOF
2021-12-16 11:05:57 +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
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
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
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
d001844c2f
[WIP] working write_ for chunked extensible (sparse) datasets
2021-12-08 17:26:55 +01:00
e5bde10056
alternative way to check for EOF with fgets while reading
2021-12-03 19:23:01 +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
c520175cbe
use size_max values provided by the read_size functions
2021-12-03 11:48:51 +01:00
d2c95cd306
add functions to read the number of stored sparse elements
2021-12-02 17:28:37 +01:00
acdf982a94
fixed string length for file name + comments
2021-12-01 16:28:47 +01:00
7afce779a8
better error handling in TEXT back end
2021-12-01 16:11:40 +01:00
c30c3a532c
add Fortran interface for sparse data
2021-12-01 13:35:42 +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
c1e1176400
[WIP] text back end
2021-11-24 17:44:54 +01:00
d44883f0ea
add search bar
...
close #40
2021-11-19 12:50:12 +01:00
527417cd8f
fix type conversion for 32-bit indices
2021-11-18 14:33:18 +01:00
72c355c7cc
Top-level CMakeLists with subdirectories
2021-11-17 14:00:35 +01:00
954ee4216c
add trexio_has_backend function to the C and Fortran APIs
2021-11-02 11:05:27 +01:00
7f3ee3cc18
reset back end values and add TREXIO_BACK_END_MISSING error
2021-11-02 10:32:00 +01:00
5504bc0fe6
wrap TREXIO_INVALID_BACK_END definition in preprocessor macro
2021-11-01 13:22:46 +01:00
d42dc7f449
optional HDF5 compilation
...
via configure script and pre-processor macros
2021-11-01 11:55:34 +01:00
1812deb9dd
Check return value of mkdtemp
2021-10-14 10:53:15 +02:00
5cf12131f1
Fix text back end for read-only directories (make distcheck in qmckl)
2021-10-13 17:43:15 +02:00
d017306706
Better error handling with open in text back end
2021-10-13 16:13:24 +02:00
954b26ccff
Update README
2021-10-13 14:24:54 +02:00
fb9c95bd61
add version attributes to the Fortran module
2021-10-08 13:55:56 +02:00
947a8a12f8
Fix bug due to PACKAGE_VERSION definition in trexio.h
2021-10-07 09:54:19 +02:00
68284161d3
downgrade numpy.i SWIG interface to numpy 1.17.3
2021-09-30 17:22:50 +02:00
2e2dac3982
modify rc_open only if it is not a NULL pointer
2021-09-24 12:23:59 +02:00
67b00efa9c
handle return error of trexio_open in the Python API
2021-09-22 16:40:55 +02:00
9457a826d2
return error code from trexio_open [C, Fortran]
2021-09-22 14:50:22 +02:00
14472cda48
better error handling in case of invalid dimensioning variable
2021-09-22 11:33:27 +02:00
