9e53671252
fix error in the ECP example
2021-10-25 16:59:50 +02:00
60380da0df
update the tangled block and example
2021-10-25 13:28:18 +02:00
ca81d94be6
fix typos in the ECP
2021-10-25 12:17:15 +02:00
b535ffc8b2
adapt README and ChangeLog
2021-10-25 11:40:07 +02:00
94d00fc697
Merge pull request #64 from TREX-CoE/fix-ecp-structure
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FIX: more flexible ECP format
2021-10-21 19:40:50 +02:00
0967c5f4b8
Merge pull request #65 from TREX-CoE/fix-basis-structure
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FIX: data format in the basis group consistent with ECP
2021-10-21 19:39:47 +02:00
7459589701
adapt the tests to use basis_shell_num
2021-10-21 15:52:12 +02:00
9321213a21
split the basis format to depend on shell_num and prim_num
2021-10-21 15:51:21 +02:00
8fa8fc0c99
change ecp_z_core type from float to int
2021-10-19 17:07:15 +02:00
68cf38e822
better documentation of th ECP block
2021-10-19 15:47:13 +02:00
250b29a7bd
fix typo in the example
2021-10-19 13:31:48 +02:00
e9ca73efc0
change array name of lmax to lmax+1 for better dimensioning
2021-10-19 12:01:17 +02:00
64b3e25da5
fix Python tests for basis_nucleus_index
2021-10-19 10:43:00 +02:00
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
