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42bf7ce94c
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Store Git hash
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2021-11-08 19:41:17 +01:00 |
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ed4b2a99cb
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add html and doc rules
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2021-11-04 12:02:14 +01:00 |
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b40c960cef
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Fix make distcheck and parallel bmake
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2021-11-03 10:25:09 +01:00 |
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q-posev
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e216c7d345
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Fix bug with circular dependency in HTML_FILES; enabled serial bmake
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2021-11-02 21:52:32 +01:00 |
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7128675339
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Merge branch 'master' into configure
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2021-11-02 16:27:50 +01:00 |
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92da30a46f
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Removed cyclic dependency. Compiles with bmake
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2021-11-02 16:26:33 +01:00 |
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20f06d63ec
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Merge pull request #67 from TREX-CoE/optional-hdf5
Compilation without HDF5
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2021-11-02 11:52:26 +01:00 |
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e18dcd5c4a
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conditional HDF5 tests based on the trexio_has_backend function
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2021-11-02 11:06:03 +01:00 |
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954ee4216c
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add trexio_has_backend function to the C and Fortran APIs
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2021-11-02 11:05:27 +01:00 |
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cce0f49785
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use HAVE_HDF5 instead of DO_HDF5 for conditional compilation
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2021-11-02 10:32:51 +01:00 |
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7f3ee3cc18
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reset back end values and add TREXIO_BACK_END_MISSING error
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2021-11-02 10:32:00 +01:00 |
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6cf6121f50
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fix pytrexio test
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2021-11-02 10:30:35 +01:00 |
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5504bc0fe6
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wrap TREXIO_INVALID_BACK_END definition in preprocessor macro
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2021-11-01 13:22:46 +01:00 |
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e03a99207e
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update README
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2021-11-01 12:15:19 +01:00 |
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7d00b87ad8
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Merge branch 'master' into optional-hdf5
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2021-11-01 11:58:50 +01:00 |
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4b225f142e
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explicitly define HAVE_HDF5 in trexio.h for Python builds
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2021-11-01 11:58:04 +01:00 |
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c24484b86a
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adapt tests to optional HDF5
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2021-11-01 11:57:03 +01:00 |
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d42dc7f449
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optional HDF5 compilation
via configure script and pre-processor macros
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2021-11-01 11:55:34 +01:00 |
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Evgeny Posenitskiy
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37315d54f0
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Merge pull request #66 from TREX-CoE/configure
Automatic maintainer mode
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2021-11-01 11:43:09 +01:00 |
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c8414c42b9
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Fixed README
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2021-11-01 10:23:47 +01:00 |
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12a2827739
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remove --enable-maintainer-mode from GH actions
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2021-11-01 10:20:03 +01:00 |
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3154e01021
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Merge branch 'configure' of github.com:TREX-CoE/trexio into configure
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2021-11-01 10:16:14 +01:00 |
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f0dd4563bc
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Automatic developer mode
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2021-11-01 10:16:02 +01:00 |
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0a6c1dc65f
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Removed TREXIO_DEVEL in configure
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2021-11-01 10:02:25 +01:00 |
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33078eeee4
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Revert "fix error in the ECP example"
This reverts commit 9e53671252.
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2021-10-26 10:34:59 +02:00 |
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9e53671252
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fix error in the ECP example
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2021-10-25 16:59:50 +02:00 |
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60380da0df
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update the tangled block and example
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2021-10-25 13:28:18 +02:00 |
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ca81d94be6
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fix typos in the ECP
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2021-10-25 12:17:15 +02:00 |
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b535ffc8b2
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adapt README and ChangeLog
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2021-10-25 11:40:07 +02:00 |
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94d00fc697
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Merge pull request #64 from TREX-CoE/fix-ecp-structure
FIX: more flexible ECP format
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2021-10-21 19:40:50 +02:00 |
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0967c5f4b8
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Merge pull request #65 from TREX-CoE/fix-basis-structure
FIX: data format in the basis group consistent with ECP
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2021-10-21 19:39:47 +02:00 |
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7459589701
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adapt the tests to use basis_shell_num
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2021-10-21 15:52:12 +02:00 |
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9321213a21
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split the basis format to depend on shell_num and prim_num
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2021-10-21 15:51:21 +02:00 |
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8fa8fc0c99
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change ecp_z_core type from float to int
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2021-10-19 17:07:15 +02:00 |
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68cf38e822
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better documentation of th ECP block
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2021-10-19 15:47:13 +02:00 |
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250b29a7bd
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fix typo in the example
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2021-10-19 13:31:48 +02:00 |
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e9ca73efc0
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change array name of lmax to lmax+1 for better dimensioning
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2021-10-19 12:01:17 +02:00 |
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64b3e25da5
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fix Python tests for basis_nucleus_index
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2021-10-19 10:43:00 +02:00 |
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2d07db222f
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upgrade major versions due to changes in the ECP format
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2021-10-19 10:26:35 +02:00 |
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5756b5df33
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upgrade major versions due to changes in basis and ECP formats
needed to indicate that the backward copatibility will be broken
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2021-10-19 10:24:44 +02:00 |
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db35b102ed
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fix tests broken due to new dimension of basis_nucleus_index
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2021-10-19 10:22:08 +02:00 |
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2e04d5e610
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update tangled part of basis for trex.json
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2021-10-19 10:09:20 +02:00 |
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31485e6f90
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nucleus_index instead of nucleus attribute in ECP
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2021-10-18 17:43:53 +02:00 |
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9b12332211
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FIX: data format in the basis group consistent with ECP
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2021-10-18 17:40:53 +02:00 |
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6ab65d2432
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add an example for GAMESS format
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2021-10-18 16:53:17 +02:00 |
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8b463dbc54
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FIX: more flexible ECP format
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2021-10-18 16:23:07 +02:00 |
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5b6d78e015
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Updated ChangeLog
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2021-10-14 10:58:37 +02:00 |
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1812deb9dd
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Check return value of mkdtemp
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2021-10-14 10:53:15 +02:00 |
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5cf12131f1
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Fix text back end for read-only directories (make distcheck in qmckl)
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2021-10-13 17:43:15 +02:00 |
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d017306706
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Better error handling with open in text back end
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2021-10-13 16:13:24 +02:00 |
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