33078eeee4
Revert "fix error in the ECP example"
...
This reverts commit 9e53671252
2021-10-26 10:34:59 +02:00
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
...
FIX: more flexible ECP format
2021-10-21 19:40:50 +02:00
0967c5f4b8
Merge pull request #65 from TREX-CoE/fix-basis-structure
...
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
...
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
...
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
...
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
...
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
