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2c6bdd9bb9
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Update EZFIO, and qp_import_trexio for UHF
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2023-09-22 16:25:56 +02:00 |
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eginer
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ea952f3b25
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
continuous-integration/drone/push Build is failing
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2023-09-21 15:25:04 +02:00 |
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eginer
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11660aa7ba
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updated dft_utils_func/on_top_from_ueg.irp.f
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2023-09-21 15:24:51 +02:00 |
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4f78610432
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Fix locks in openmp
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2023-09-20 15:16:10 +02:00 |
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c44d624ceb
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Added Jastrow parameters in EZFIO
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2023-09-19 15:26:50 +02:00 |
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1e12eba42b
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Changed how libraries are handled
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2023-09-19 14:43:42 +02:00 |
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AbdAmmar
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a3e8b4732a
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Merge pull request #305 from AbdAmmar/dev-stable-tc-scf
Dev stable tc scf
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2023-09-19 14:15:38 +02:00 |
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AbdAmmar
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8595d9cb28
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Merge pull request #24 from QuantumPackage/dev-stable
Fix multiple qmckl or trexio installations
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2023-09-19 13:55:58 +02:00 |
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c47a09f9c9
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Fix multiple qmckl or trexio installations
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2023-09-19 13:34:41 +02:00 |
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Abdallah Ammar
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d251ddfa65
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added LIN & NEED for qmckl
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2023-09-19 11:35:52 +02:00 |
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AbdAmmar
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706686e379
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Merge pull request #23 from QuantumPackage/dev-stable
Fix fortran mod file
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2023-09-19 11:33:57 +02:00 |
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1f14e707b4
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Fix fortran mod file
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2023-09-19 11:32:27 +02:00 |
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AbdAmmar
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6f56312ad0
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Merge pull request #22 from QuantumPackage/dev-stable
Dev stable
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2023-09-19 11:27:59 +02:00 |
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67906ed625
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Fixing GitHub Actions
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2023-09-19 09:59:30 +02:00 |
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2b3bf4fc00
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Installation of QMCkl
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2023-09-18 18:14:04 +02:00 |
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04113adbdc
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2023-09-18 17:58:44 +02:00 |
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AbdAmmar
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4a335102a1
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OPTIM E_3e for TCSCF
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2023-09-18 12:03:29 +02:00 |
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AbdAmmar
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dbaee4c859
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DGEMM for noL_1e
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2023-09-17 16:41:20 +02:00 |
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AbdAmmar
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06871d4041
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DGEMM for noL_2e
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2023-09-16 14:31:52 +02:00 |
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AbdAmmar
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babf1c0da4
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noL tested for Ne and O
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2023-09-16 00:28:18 +02:00 |
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eginer
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29b3292134
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2023-09-15 12:01:31 +02:00 |
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eginer
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6ed31002d2
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added NEED in cas tc bi
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2023-09-15 12:01:18 +02:00 |
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eginer
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c3164f3461
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erased Abdallahs commit
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2023-09-15 11:48:34 +02:00 |
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AbdAmmar
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9c60649457
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Merge pull request #21 from QuantumPackage/dev-stable
Dev stable
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2023-09-15 11:41:16 +02:00 |
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AbdAmmar
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d7ef74ee6a
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Merge branch 'dev-stable-tc-scf' into dev-stable
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2023-09-15 11:41:07 +02:00 |
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AbdAmmar
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b26f7e7fe6
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Fixed Conflict
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2023-09-15 11:37:11 +02:00 |
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AbdAmmar
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bb155c0dfd
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J_qmckl en & ee
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2023-09-15 11:30:10 +02:00 |
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eginer
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9b4082c235
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added OMP loops in H_tc_triple psi
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2023-09-15 01:06:32 +02:00 |
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eginer
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73fc6078ca
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fixed stupid bug in purely parallel spin triple excitation term
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2023-09-14 19:55:41 +02:00 |
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eginer
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14edfa839b
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added full three body
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2023-09-13 18:42:50 +02:00 |
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eginer
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6ba3f48acb
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added general Slater rules
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2023-09-13 18:28:52 +02:00 |
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eginer
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81cc21670a
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Merge commit '8b14a2b7' into dev-stable
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2023-09-13 13:10:46 +02:00 |
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eginer
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8b14a2b7ab
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Added spin dependent two-rdm.
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2023-09-13 13:08:33 +02:00 |
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eginer
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3f95bf40ed
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tc-two-rdm broken ...
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2023-09-13 12:58:26 +02:00 |
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AbdAmmar
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a91de1ff03
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Merge branch 'dev-stable-tc-scf' of https://github.com/AbdAmmar/qp2 into dev-stable-tc-scf
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2023-09-12 21:01:42 +02:00 |
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AbdAmmar
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677b58ae61
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noL dredding
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2023-09-12 21:00:56 +02:00 |
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AbdAmmar
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19b9976d13
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noL dredding
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2023-09-12 20:43:54 +02:00 |
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AbdAmmar
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e288c40d8b
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NO: L1 & L2 added and tested
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2023-09-12 16:52:58 +02:00 |
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AbdAmmar
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a88730f10f
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NO-L0 V0
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2023-09-12 11:57:38 +02:00 |
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AbdAmmar
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3270602419
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REDUCED NB OF DGEMM IN NORMAL_OREDER TABLE
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2023-09-07 21:13:57 +02:00 |
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AbdAmmar
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8739c26509
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OPTIMZATIONS IN 4-ind integ
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2023-09-06 21:03:22 +02:00 |
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AbdAmmar
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7076fcd202
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normal order V2 FROZEN CORE
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2023-09-06 19:52:53 +02:00 |
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AbdAmmar
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1f56b5d0f4
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num integ grad & grad squared
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2023-09-05 11:52:08 +02:00 |
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AbdAmmar
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38f8b96d41
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numerical integrals: 1 shot --> blocks over r2
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2023-09-04 22:27:18 +02:00 |
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AbdAmmar
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63f6404f8e
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added OPENMP on 1/r12
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2023-09-02 18:11:05 +02:00 |
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AbdAmmar
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90ff4af1a0
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fock(3e) DGEMM
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2023-09-02 17:17:55 +02:00 |
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Abdallah Ammar
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7d04a650b7
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CS & OS of alpha & beta
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2023-09-02 16:47:24 +02:00 |
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eginer
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2ff59e6869
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2023-09-01 11:35:54 +02:00 |
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eginer
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ff9a57c978
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added some stuffs for TC-CASSCF
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2023-09-01 11:35:28 +02:00 |
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Abdallah Ammar
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8f0f4d3135
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alpha part: full OS
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2023-09-01 10:25:12 +02:00 |
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