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mirror of https://github.com/TREX-CoE/trexio.git synced 2024-12-23 12:56:53 +01:00
Commit Graph

987 Commits

Author SHA1 Message Date
q-posev
e216c7d345 Fix bug with circular dependency in HTML_FILES; enabled serial bmake 2021-11-02 21:52:32 +01:00
7128675339 Merge branch 'master' into configure 2021-11-02 16:27:50 +01:00
92da30a46f Removed cyclic dependency. Compiles with bmake 2021-11-02 16:26:33 +01:00
20f06d63ec
Merge pull request #67 from TREX-CoE/optional-hdf5
Compilation without HDF5
2021-11-02 11:52:26 +01:00
e18dcd5c4a conditional HDF5 tests based on the trexio_has_backend function 2021-11-02 11:06:03 +01:00
954ee4216c add trexio_has_backend function to the C and Fortran APIs 2021-11-02 11:05:27 +01:00
cce0f49785 use HAVE_HDF5 instead of DO_HDF5 for conditional compilation 2021-11-02 10:32:51 +01:00
7f3ee3cc18 reset back end values and add TREXIO_BACK_END_MISSING error 2021-11-02 10:32:00 +01:00
6cf6121f50 fix pytrexio test 2021-11-02 10:30:35 +01:00
5504bc0fe6 wrap TREXIO_INVALID_BACK_END definition in preprocessor macro 2021-11-01 13:22:46 +01:00
e03a99207e update README 2021-11-01 12:15:19 +01:00
7d00b87ad8 Merge branch 'master' into optional-hdf5 2021-11-01 11:58:50 +01:00
4b225f142e explicitly define HAVE_HDF5 in trexio.h for Python builds 2021-11-01 11:58:04 +01:00
c24484b86a adapt tests to optional HDF5 2021-11-01 11:57:03 +01:00
d42dc7f449 optional HDF5 compilation
via configure script and pre-processor macros
2021-11-01 11:55:34 +01:00
Evgeny Posenitskiy
37315d54f0
Merge pull request #66 from TREX-CoE/configure
Automatic maintainer mode
2021-11-01 11:43:09 +01:00
c8414c42b9 Fixed README 2021-11-01 10:23:47 +01:00
12a2827739 remove --enable-maintainer-mode from GH actions 2021-11-01 10:20:03 +01:00
3154e01021 Merge branch 'configure' of github.com:TREX-CoE/trexio into configure 2021-11-01 10:16:14 +01:00
f0dd4563bc Automatic developer mode 2021-11-01 10:16:02 +01:00
0a6c1dc65f Removed TREXIO_DEVEL in configure 2021-11-01 10:02:25 +01:00
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