f9908b21a0
Update ChangeLog
2022-03-07 14:18:29 +01:00
3a64c62c5f
Merge branch 'master' of github.com:TREX-CoE/trexio
2022-03-07 14:15:52 +01:00
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
7a2a60f347
Use trexio int types in Fortran tests
2022-03-07 12:48:13 +01:00
dfad23d362
Merge pull request #86 from TREX-CoE/pseudo
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Pseudo
2022-03-02 22:54:46 +01:00
eaeeee5e13
Update ECP in MO basis also.
2022-02-23 18:51:57 +01:00
f0fca363b4
Updated changelog
2022-02-23 18:42:42 +01:00
b1d6744c5b
Merge branch 'master' into pseudo
2022-02-23 18:41:05 +01:00
73d24e6def
Merged pseudo
2022-02-23 18:40:55 +01:00
2da232d6d2
Revert "Merged pseudopotential integrals"
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This reverts commit 5834244b30
2022-02-23 18:27:10 +01:00
5834244b30
Merged pseudopotential integrals
2022-02-23 16:11:06 +01:00
707a07b04a
Merge pull request #84 from TREX-CoE/debian-packaging
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Debian packaging
2022-02-17 15:51:51 +01:00
28f2788ffe
Use PACKAGE_VERSION substitution variable
2022-02-17 11:59:20 +01:00
df34fad0cf
Update README
2022-02-16 18:16:19 +01:00
f5b2e98018
Add debuild_from_dist rule
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This can produce debian packages when executed within the source code distribution, namely within the directory extracted from the `make dist`-produced tarball
2022-02-16 18:02:45 +01:00
bc5abdf16f
Update .gitignore
2022-02-16 18:00:18 +01:00
dda764ded0
add missing rules file
2022-02-16 18:00:00 +01:00
687cad8a5e
Add more build-dependencies
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Following chroot test with pbuilder
2022-02-16 16:57:29 +01:00
e079829801
modified output of debmake
2022-02-16 16:55:27 +01:00
Evgeny Posenitskiy
9482ff357d
Merge pull request #82 from TREX-CoE/fix-text-compatibility
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refactor `trexio_text_read_group` set of functions to read data in an arbitrary order
2022-02-16 14:51:14 +01:00
d95e37e6ab
update ChangeLog
2022-02-14 11:16:17 +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
q-posev
c9b7273652
Update ChangeLog
2022-01-26 14:00:39 +01:00
q-posev
550cc73603
Fix portability issue with sed on MacOS
2022-01-26 14:00:05 +01:00
213e51f606
Merge pull request #80 from TREX-CoE/add-auto-backend
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Add auto backend
2022-01-25 17:20:03 +01:00
246847b8d5
Merge branch 'master' into add-auto-backend
2022-01-25 16:24:34 +01:00
bc92e139da
Merge pull request #79 from TREX-CoE/add-unsafe-open-mode
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Add unsafe open mode
2022-01-25 16:18:23 +01:00
d9309f5ab2
modify some tests to use TREXIO_AUTO back end
2022-01-25 15:00:55 +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
Evgeny Posenitskiy
d46d4adab8
Merge pull request #78 from TREX-CoE/add-inquire-functionality
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Add trexio_info function
2022-01-24 18:21:47 +01:00
6ac4e0c761
add tests for the unsafe mode in the Python API
2022-01-24 16:29:40 +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
7ba6924a8a
add unit tests for delete_group functionality
2022-01-24 10:12:44 +01:00
8c157454d3
[WIP] add delete_group functions to the generator
2022-01-24 10:10:45 +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
Evgeny Posenitskiy
ba2e0691ba
Merge pull request #77 from TREX-CoE/iso_fortran_env
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Using ISO_C_BINDING types in trexio_f.f90
2022-01-21 12:32:14 +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
5db1de3d3c
add GIT_HASH and TREXIO_USER_NAME variables to CMake
2022-01-20 14:56:10 +01:00
4afd9cf2c1
Merge branch 'master' into add-inquire-functionality
2022-01-20 14:32:50 +01:00
5e82e0fc57
add tests for trexio_info
2022-01-20 14:22:32 +01:00
