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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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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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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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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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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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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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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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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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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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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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Evgeny Posenitskiy
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4e8909d9cd
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Add extern C pre-processing macro for C++
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2023-01-11 19:03:57 +01:00 |
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00fde3b5ee
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Introduced phase change
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2023-01-08 11:46:08 +01:00 |
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69841981f1
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Fix python build
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2023-01-06 20:07:42 +01:00 |
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352ed6fb53
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Simplified trexio_cp
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2023-01-05 10:30:10 +01:00 |
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69aa17862c
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configure tries cp -r -n
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2023-01-05 10:28:07 +01:00 |
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2e7756e822
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Fix fortran
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2023-01-04 13:46:16 +01:00 |
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72c100476f
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Fix fortran test
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2023-01-04 13:38:17 +01:00 |
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fefc01b46b
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Added trexio_cp
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2023-01-03 18:29:21 +01:00 |
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f4c51e8c1f
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Switch from get/set_state to new read/write_state_id
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2022-10-07 14:54:37 +02:00 |
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01af80315d
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Fix Fortran interface on 32-bit archs
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2022-10-07 11:37:11 +02:00 |
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bdf770d617
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Fix Python tests and static checker warnings
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2022-09-28 12:48:18 +02:00 |
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b36b63347f
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Refactor to allow arbitrary dimensions of sparse datasets
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2022-09-28 12:17:54 +02:00 |
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99d0ef70bd
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Remove excited state switch for I/O and add state_id
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2022-09-28 10:22:56 +02:00 |
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6ba8c5ddc3
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Buffered floats v1: determinant tests pass
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2022-09-27 19:56:09 +02:00 |
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7fc4465d33
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Add functions to force flushing of data buffers
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2022-09-13 11:29:59 +02:00 |
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Evgeny Posenitskiy
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43bb57de59
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Fix line truncation
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2022-07-12 19:35:15 +02:00 |
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af828ea6cd
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Implement trexio_to_bitfield_list functions in all APIs
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2022-07-12 17:21:08 +02:00 |
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4ed3e0c6d0
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Implement trexio_has_group templates
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2022-07-04 11:22:31 +02:00 |
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q-posev
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005f9500d8
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Raise an error for unsafe dim arguments
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2022-06-01 16:38:43 +02:00 |
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0bee7bb8d9
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Moved popcount and trailz in private header
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2022-05-29 11:24:51 +02:00 |
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1034f3818e
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Shift indices of MOs to be 0-based in C and 1-based in Fortran
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2022-05-23 16:00:21 +02:00 |
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760d85612a
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Fix a bug in the to_orbital_list [Python]
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2022-05-19 17:16:20 +02:00 |
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bc89fdebb0
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Move the polymorphism description
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2022-05-18 14:56:46 +02:00 |
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6edb5a39d7
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On some platforms, malloc(0) generates an error. Changed macro to CALLOC(N+1).
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2022-05-06 11:08:09 +02:00 |
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q-posev
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dab4310efa
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Replace error stop with stop for portability
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2022-04-29 15:15:53 +02:00 |
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q-posev
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0ec37e59b5
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Exclude write_determinant_num funcs from the public API
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2022-04-29 14:59:25 +02:00 |
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q-posev
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c1131347a8
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Add get_int64_num function
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2022-04-29 12:15:44 +02:00 |
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30c940e592
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Teach SWIG to process bitfield_t pointers
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2022-04-22 13:39:28 +02:00 |
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32cb2255c4
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Helper functions to convert bit-wise determinants into lists of orbitals
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2022-04-22 13:15:32 +02:00 |
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