q-posev
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62b12b59ae
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Update SWIG interface
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2024-06-27 17:01:27 +02:00 |
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9e262bada9
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Improved modern fortran compliance (#147)
* Improved modern fortran compliance
---------
Co-authored-by: Evgeny Posenitskiy <45995097+q-posev@users.noreply.github.com>
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2024-05-13 17:05:22 +02:00 |
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Stefano Battaglia
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ffd074ce89
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Fix interface return type and remove unusued dummy argument
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2024-05-08 15:27:51 +02:00 |
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Evgeny Posenitskiy
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d67f124e35
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Merge pull request #134 from TREX-CoE/readme
Updated readme
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2023-12-10 12:47:03 +01:00 |
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442f0a2704
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Updated readme
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2023-12-07 14:42:10 +01:00 |
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joguenzl
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ae6f912306
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Substitute PROJECT_SOURCE_DIR for CMAKE_SOURCE_DIR
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2023-11-30 12:34:38 +01:00 |
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354d1cd1f2
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Removed JSON string in trexio.h
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2023-10-25 13:45:44 +02:00 |
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6ff3fdfae0
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Added json in trexio.h
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2023-10-23 17:44:31 +02:00 |
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9fc4b1306b
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Documentation (citation)
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2023-09-15 16:30:00 +02:00 |
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ecd9f466d9
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Documentation (citation)
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2023-09-15 16:28:35 +02:00 |
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d011447f6f
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Merge pull request #124 from joguenzl/master
Support for numerical atomic orbitals
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2023-06-08 17:04:53 +02:00 |
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81818a40ab
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Merge pull request #126 from TREX-CoE/text-fallback-python
Text fallback when building python API
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2023-06-08 17:03:36 +02:00 |
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joguenzl
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a8fec4d6c7
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Incorporate PR feedback
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2023-06-05 16:21:09 +02:00 |
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5c21fb4220
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Fix previous commit
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2023-06-02 19:48:41 +02:00 |
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160d3007a1
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Fixing #125
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2023-06-02 19:38:07 +02:00 |
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joguenzl
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d26d33347b
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Merge branch 'TREX-CoE:master' into master
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2023-06-02 15:20:45 +02:00 |
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joguenzl
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064600afcd
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Merge branch 'TREX-CoE:master' into master
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2023-06-02 15:12:42 +02:00 |
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cb629ccb03
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Fix bug in python interface for writing CI coefficients
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2023-06-02 15:09:02 +02:00 |
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5e87794180
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Better search for hdf5 in python-install
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2023-06-02 14:53:54 +02:00 |
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joguenzl
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b2e16cea1c
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Merge branch 'TREX-CoE:master' into master
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2023-05-30 14:38:58 +02:00 |
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q-posev
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d1ada666c6
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Fix bug in trexio_flush [Python API]
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2023-05-25 18:20:00 +02:00 |
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e226bee166
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Merge branch 'master' into cppcheck
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2023-05-12 19:27:00 +02:00 |
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a1ed253dc4
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Implemented index for scalar values
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2023-05-12 12:30:00 +02:00 |
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joguenzl
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7ed53ab71c
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Merge branch 'TREX-CoE:master' into master
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2023-05-08 10:42:38 +02:00 |
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25780f9c16
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Merge branch 'master' into cppcheck
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2023-05-05 13:37:58 +02:00 |
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8eb1ac75d8
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[wheel build] Fix single-precision in float scalars 2nd try
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2023-05-05 13:37:44 +02:00 |
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c23bc20e4e
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Fixes #116
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2023-05-05 13:20:58 +02:00 |
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0d37dcd97b
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Fixes #116
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2023-05-05 12:30:32 +02:00 |
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5663487b8e
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Fixed 32bit case for indices
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2023-05-02 10:22:53 +02:00 |
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3a4691e667
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Merge branch 'master' into cppcheck
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2023-05-02 09:44:12 +02:00 |
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joguenzl
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8e2ba3a5b4
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Merge branch 'TREX-CoE:master' into master
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2023-04-25 15:13:57 +02:00 |
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99bb01a9f0
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Merge branch 'master' of github.com:TREX-CoE/trexio
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2023-04-12 15:00:23 +02:00 |
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d9a15c12d3
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Fixed text back-end in Python
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2023-04-12 15:00:10 +02:00 |
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bd58998d04
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Fixed S_ISDIR
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2023-04-12 13:16:16 +02:00 |
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joguenzl
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1d6a0d22fd
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Merge branch 'TREX-CoE:master' into master
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2023-04-04 17:06:07 +02:00 |
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3646825790
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Remove HL HDF5 from CMake
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2023-04-03 22:48:42 +02:00 |
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joguenzl
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fb97b44a5f
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Initial support for numerical atom-centered orbitals
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2023-03-31 13:01:51 +02:00 |
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bd7374ebe3
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Merge pull request #113 from TREX-CoE/preprocessor
made unique_rank a preprocessor variable
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2023-03-26 13:55:52 +02:00 |
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1d9b58cf21
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Fixed const cast-away with index_p
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2023-03-24 12:17:22 +01:00 |
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42592c4454
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Fixed style: Use pointers to const when referring to string literals [cert-STR05-C]
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2023-03-24 12:16:57 +01:00 |
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7c8bcef271
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fixed possible char overflow in filename
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2023-03-24 12:16:21 +01:00 |
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6c279bae6f
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Reducing scope of variables
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2023-03-24 09:59:44 +01:00 |
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db655ce71c
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made unique_rank a preprocessor variable
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2023-03-24 09:49:02 +01:00 |
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7955bc1d8e
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Fixed compilation with IBM compiler
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2023-03-06 16:44:16 +01:00 |
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d63bc67892
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Fixed RDMs in documentation
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2023-02-27 15:47:52 +01:00 |
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d37f4d6610
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Improved documentation
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2023-02-17 17:41:36 +01:00 |
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8da5c2215b
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Removed dependency on hdf5_hl
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2023-01-16 14:54:17 +01:00 |
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5dff6491aa
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Removed H5LTfind_dataset
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2023-01-14 11:54:42 +01:00 |
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67e6054898
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Merge branch 'master' of github.com:TREX-CoE/trexio
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2023-01-13 15:47:33 +01:00 |
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9355609ced
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Rewrote HDF5 detection
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2023-01-13 15:47:23 +01:00 |
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