2d07db222f
upgrade major versions due to changes in the ECP format
2021-10-19 10:26:35 +02:00
5756b5df33
upgrade major versions due to changes in basis and ECP formats
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needed to indicate that the backward copatibility will be broken
2021-10-19 10:24:44 +02:00
db35b102ed
fix tests broken due to new dimension of basis_nucleus_index
2021-10-19 10:22:08 +02:00
2e04d5e610
update tangled part of basis for trex.json
2021-10-19 10:09:20 +02:00
31485e6f90
nucleus_index instead of nucleus attribute in ECP
2021-10-18 17:43:53 +02:00
9b12332211
FIX: data format in the basis group consistent with ECP
2021-10-18 17:40:53 +02:00
6ab65d2432
add an example for GAMESS format
2021-10-18 16:53:17 +02:00
8b463dbc54
FIX: more flexible ECP format
2021-10-18 16:23:07 +02:00
5b6d78e015
Updated ChangeLog
2021-10-14 10:58:37 +02:00
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
51e64094e6
Merge branch 'master' of github.com:TREX-CoE/trexio
2021-10-13 14:25:01 +02:00
954b26ccff
Update README
2021-10-13 14:24:54 +02:00
2bdcf87a55
Fix #62 : raise autoconf error when not in developer mode
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but trying to configure the GitHub repo clone.
This is required because TREXIO source files can either be generated in developer mode (using emacs org-mode files) or obtained from the source code distribution.
2021-10-12 15:55:58 +02:00
b852a060d1
Merge branch 'master' of github.com:TREX-CoE/trexio
2021-10-11 12:15:24 +02:00
fb9c95bd61
add version attributes to the Fortran module
2021-10-08 13:55:56 +02:00
a8bdb9b00e
update current version to 1.1
2021-10-08 13:03:35 +02:00
aadaf2db8d
better README
2021-10-07 14:06:56 +02:00
c19f9ee063
Documentation
2021-10-07 12:53:52 +02:00
68087b2ccc
Merge branch 'master' of github.com:TREX-CoE/trexio
2021-10-07 12:53:09 +02:00
9f1d2dad02
Merge branch 'master' of github.com:TREX-CoE/trexio
2021-10-07 09:54:34 +02:00
947a8a12f8
Fix bug due to PACKAGE_VERSION definition in trexio.h
2021-10-07 09:54:19 +02:00
9f2b4b9075
Remove warning when tangling
2021-10-06 10:31:06 +02:00
q-posev
01e4476c19
minor update for better Python builds
2021-10-01 10:48:13 +02:00
Evgeny Posenitskiy
0cba81fc38
Merge pull request #61 from TREX-CoE/fix-numpy-dependency
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Pin minimal required numpy versions
2021-09-30 21:46:00 +02:00
35cb07d11b
upgrade TREXIO major version before release
2021-09-30 17:26:58 +02:00
6262fd6e9f
pin numpy versions to avoid RuntimeError when importing trexio
2021-09-30 17:23:43 +02:00
68284161d3
downgrade numpy.i SWIG interface to numpy 1.17.3
2021-09-30 17:22:50 +02:00
Evgeny Posenitskiy
1ba0876d81
Merge pull request #60 from TREX-CoE/exit-code-for-open
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Return error code from trexio_open
2021-09-24 12:45:37 +02:00
2e2dac3982
modify rc_open only if it is not a NULL pointer
2021-09-24 12:23:59 +02:00
0027e9cb74
try alternative submodules feature for GitHub CI
2021-09-24 12:09:40 +02:00
d3763be829
clone git submodule to setup org-mode HTML themes for GitHub pages
2021-09-24 10:18:03 +02:00
b5d513ae36
update the latest commit of trexio-tutorials submodule
2021-09-24 10:05:07 +02:00
591a807f12
fix typo to properly setup readtheorg HTML theme
2021-09-24 09:59:26 +02:00
f7565e8083
return org-html-themes submodule
2021-09-24 09:46:42 +02:00
15b48a469b
remove org-html-themes for submodules
2021-09-23 15:45:11 +02:00
8ef0c1963f
add unit tests in C for trexio_open errors
2021-09-22 16:43:18 +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
Evgeny Posenitskiy
b7dc5fc49f
Merge pull request #59 from TREX-CoE/general-attributes
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General numerical attributes (float, int, dim types)
2021-09-22 13:33:43 +02:00
7477a8a343
update tutorial in docs and enhance the format
2021-09-22 12:16:32 +02:00
187b15ddd6
fix io_num tests
2021-09-22 11:41:29 +02:00
14472cda48
better error handling in case of invalid dimensioning variable
2021-09-22 11:33:27 +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
389d265f7f
fix cppcheck warnings regarding redundant size_dset_str checks
2021-09-21 16:08:04 +02:00
d1a9af4185
remove blank spaces in front of pointers
2021-09-21 15:54:11 +02:00
788f7e666d
read single numerical attributes based on _isSet bool flag
2021-09-21 15:41:12 +02:00
d5405e700c
raise TREXIO_INVALID_ARG_2 also when writing zero as dimensioning variable
2021-09-21 14:35:29 +02:00
