 Anthony Scemama
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371fb7bcfa
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Adapted trexio file
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2024-03-05 15:36:55 +01:00 |
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Anthony Scemama
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ec08ab13be
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Fixed memory leak in CCSD GPU
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2024-01-30 09:17:51 +01:00 |
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Anthony Scemama
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4d2adddbd9
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Fix CCSD GPU
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2023-12-06 21:43:47 +01:00 |
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Anthony Scemama
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b557b57a3b
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Added gpu_malloc in gpu_dgemm
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2023-12-06 21:40:20 +01:00 |
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Anthony Scemama
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29903111f4
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Allocate managed memory only if full
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2023-12-06 10:42:52 +01:00 |
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Anthony Scemama
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a08342f60c
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memory leak
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2023-12-05 18:28:26 +01:00 |
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Anthony Scemama
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0c5b6834b1
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Managed memory
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2023-12-05 17:45:25 +01:00 |
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Anthony Scemama
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36fda1d1bb
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Fix density matrices in SR correction
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2023-11-10 14:23:26 +01:00 |
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Anthony Scemama
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adec973978
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Multi-state corrections
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2023-11-02 12:29:53 +01:00 |
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Anthony Scemama
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c4794b62ba
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Introduced small mu correction
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2023-10-19 23:35:20 +02:00 |
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Anthony Scemama
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f0a02e3cf2
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Forgot file
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2023-10-17 00:31:41 +02:00 |
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Anthony Scemama
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7b7db6786f
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SR correction OK
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2023-10-17 00:29:34 +02:00 |
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Anthony Scemama
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44e3033457
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Computing alpha_0 correction
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2023-10-16 16:44:45 +02:00 |
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Anthony Scemama
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282ebf07b1
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Deprecated CASCF and CC plugins
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2023-10-03 18:23:26 +02:00 |
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Anthony Scemama
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0e768f7d4d
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Fix error in SP
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2023-08-21 13:32:47 +02:00 |
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Anthony Scemama
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095053333a
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Added SP files
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2023-08-21 13:17:39 +02:00 |
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Anthony Scemama
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0d53d4fcaa
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Fix malloc on GPU
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2023-08-21 12:34:55 +02:00 |
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Anthony Scemama
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3a43d6aea6
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Cleaning C
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2023-08-05 01:47:59 +02:00 |
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Anthony Scemama
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699c555633
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Compute energy on GPU
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2023-08-05 00:50:58 +02:00 |
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Anthony Scemama
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971a0ff160
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Refactoring
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2023-08-04 16:54:48 +02:00 |
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Anthony Scemama
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ec6e5fde68
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Merge turpan:~/qp2/plugins/qp_plugins_scemama
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2023-08-04 16:43:42 +02:00 |
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Anthony Scemama
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ac2614a0f3
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r1 on GPU
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2023-08-04 16:42:46 +02:00 |
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Anthony Scemama
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d61ecb35c4
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r1 on GPU
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2023-08-04 16:19:41 +02:00 |
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Anthony Scemama
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a7e0832dae
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Starting r1 on GPU
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2023-08-04 14:48:08 +02:00 |
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Anthony Scemama
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8c6fb17a8d
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H_vo on GPU
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2023-08-04 12:33:52 +02:00 |
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Anthony Scemama
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98948f1947
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Added H_vv
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2023-08-04 12:09:07 +02:00 |
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Anthony Scemama
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ecd9531ee6
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H_oo on GPU
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2023-08-03 20:02:43 +02:00 |
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Anthony Scemama
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2ea84d4ffc
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Separate upload of t1, t2 and tau
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2023-08-03 17:33:04 +02:00 |
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Anthony Scemama
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d3c87d8181
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r2 fully on GPU
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2023-08-03 12:00:09 +02:00 |
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Anthony Scemama
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a541abd04a
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r2 on GPU
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2023-08-03 03:21:32 +02:00 |
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Anthony Scemama
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30e2e086a0
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more dgemm
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2023-08-03 02:57:43 +02:00 |
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Anthony Scemama
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803a59b586
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Removed J1 from args
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2023-08-03 02:12:15 +02:00 |
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Anthony Scemama
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eec4af61e2
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K1 on GPU
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2023-08-03 01:21:16 +02:00 |
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Anthony Scemama
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2763954c19
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Removed compute_J1
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2023-08-02 23:50:28 +02:00 |
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Anthony Scemama
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9d5df395aa
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More dgemm
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2023-08-02 19:51:12 +02:00 |
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Anthony Scemama
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b376fe685c
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Introduced cuda streams
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2023-08-02 18:31:44 +02:00 |
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Anthony Scemama
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5da8e2cba4
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Upload integrals only once
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2023-08-02 16:21:49 +02:00 |
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Anthony Scemama
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cf980f0fae
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Removing dgeam
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2023-07-20 18:17:46 +02:00 |
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Anthony Scemama
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0858cb290f
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Half of J1
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2023-07-20 17:54:10 +02:00 |
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Anthony Scemama
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898d9e04d2
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More on GPU
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2023-07-20 16:30:45 +02:00 |
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Anthony Scemama
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493f2cf7d8
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More on GPU
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2023-07-17 15:52:10 +02:00 |
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Anthony Scemama
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79060ff6e1
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Added loop
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2023-07-17 14:21:22 +02:00 |
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Anthony Scemama
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eaa7160884
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Added g_occ
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2023-07-17 14:00:54 +02:00 |
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Anthony Scemama
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a07c149795
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g_vir on GPU
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2023-07-17 02:55:14 +02:00 |
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Anthony Scemama
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0ff20e5992
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More in C
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2023-07-17 00:29:39 +02:00 |
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Anthony Scemama
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c45db49df5
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Preparing files
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2023-07-16 21:18:57 +02:00 |
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Anthony Scemama
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2df6c19772
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Prepared for more DGEMM
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2023-07-16 21:07:02 +02:00 |
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Anthony Scemama
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389b217f8a
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Simplified A1
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2023-07-16 20:27:59 +02:00 |
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Anthony Scemama
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c57f940eb3
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Multi-GPU
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2023-07-16 18:08:36 +02:00 |
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Anthony Scemama
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ed440c16a2
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Working
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2023-07-16 17:27:14 +02:00 |