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d5b68b0460
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Merge branch 'slater'
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2022-12-05 14:51:21 +01:00 |
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56a1a5f5d0
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Merge pull request #105 from TREX-CoE/gammcor
Fixed dimensions
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2022-12-02 09:47:18 +01:00 |
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0b0ec5e1c0
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Fixed dimensions
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2022-12-02 09:46:30 +01:00 |
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0c18b60f1d
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Merge pull request #104 from TREX-CoE/gammcor
Added Cholesky decomposition of ERI and RDM
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2022-12-01 19:15:58 +01:00 |
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062ce5f113
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Fixing MacOS in CI
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2022-12-01 18:12:55 +01:00 |
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da19ae17de
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Fixing CI
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2022-12-01 18:11:02 +01:00 |
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bb2f3d3938
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Fix CI
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2022-12-01 17:53:45 +01:00 |
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22af8fd905
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Fix CI
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2022-12-01 17:38:14 +01:00 |
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98bb2d6b4f
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Added Integrals and renamed functions
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2022-12-01 17:27:36 +01:00 |
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71604e1d16
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Added Cholesky-decomposed 2RDM
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2022-11-30 17:18:36 +01:00 |
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9348c1876b
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Typo
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2022-11-18 11:03:18 +01:00 |
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3b8a0d64e3
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Added r_power for Slater integrals
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2022-10-29 17:21:55 +02:00 |
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5b5c31437f
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White spaces
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2022-10-29 16:24:34 +02:00 |
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813577e4a6
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Update ChangeLog
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2022-10-07 14:57:28 +02:00 |
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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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Evgeny Posenitskiy
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d4ffa5f1f7
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Merge pull request #103 from TREX-CoE/fix-32bit-archs
Fix Fortran interface on 32-bit archs
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2022-10-07 11:46:00 +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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Evgeny Posenitskiy
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65269c6e69
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Merge pull request #101 from TREX-CoE/float-buffered
Float buffered, stateless formatting and flexible sparse compression
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2022-10-06 15:34:45 +02:00 |
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e84ff0ee3c
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Revert "Try ppc64 emulator"
This reverts commit 66c13f1070.
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2022-10-04 17:28:43 +02:00 |
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Evgeny Posenitskiy
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66c13f1070
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Try ppc64 emulator
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2022-10-04 17:13:26 +02:00 |
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cb7956ef83
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Rename datatype buffer -> buffered
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2022-10-04 15:56:19 +02:00 |
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7b95a0195a
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Add current_label and file_name attributed to state group
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2022-10-04 15:50:33 +02:00 |
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62a2b2bb74
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Fix pre_close test
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2022-10-04 15:42:23 +02:00 |
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9cbc162b47
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Safer output cleaning for TREXIO_TEXT unit tests
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2022-09-30 12:22:24 +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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Evgeny Posenitskiy
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34629c7d97
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Update Debian files (#100)
* Change debian files to avoid conflicts when packaging
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2022-09-27 13:54:54 +02:00 |
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5b5730ed81
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Do not rely on the .git folder for TREXIO_DEVEL setup
This poses issues when packaging for Guix and Debian
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2022-09-26 17:06:04 +02:00 |
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d060acdd8e
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Add grid group
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2022-09-20 14:40:31 +02:00 |
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0e961123d4
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Update ChangeLog
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2022-09-13 11:30:13 +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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bbb9bcb085
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Fix Makefile after introduction of HAVE_FORTRAN
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2022-09-10 21:16:43 +02:00 |
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cb073ddac4
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Merge pull request #97 from TREX-CoE/csf
Added CSF group
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2022-09-06 17:29:37 +02:00 |
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41c8d1ad27
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Merge branch 'master' into csf
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2022-09-06 17:27:50 +02:00 |
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560f1880ee
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Fixed 'warning: The macro AC_HAVE_LIBRARY is obsolete.'
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2022-09-06 17:25:57 +02:00 |
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cd48a74fd7
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Fixed 'warning: cannot check for file existence when cross compiling'
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2022-09-06 17:19:38 +02:00 |
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1fde6f9aa1
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Optionally disable the Fortran tests in the user mode
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2022-09-06 11:52:36 +02:00 |
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c0879ad974
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Add Guix manifest to the distribution
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2022-07-28 14:14:42 +02:00 |
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46385517e1
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Add instructions for Spack users
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2022-07-28 13:48:56 +02:00 |
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659110aa38
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Minor fix to indicate that trexio is a custom module
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2022-07-28 13:48:39 +02:00 |
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83a5308086
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Adapt the description [Guix]
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2022-07-26 16:46:18 +02:00 |
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351c2bcffa
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Update manifest to link against any HDF5
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2022-07-26 15:54:33 +02:00 |
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91defb120f
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Add instructions for Guix users
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2022-07-26 14:05:55 +02:00 |
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25517f3f77
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Update the Guix manifest file for trexio package
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2022-07-26 14:05:30 +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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2ed5251004
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Update ChangeLog
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2022-07-12 17:59:45 +02:00 |
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755e94afab
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Add tests for to_bitfield_list conversion
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2022-07-12 17:21:53 +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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