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
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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
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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"
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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
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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
