Abdallah Ammar
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bd8d45b99b
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FIXED BUG IN OPTIM J_BH
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2024-05-02 17:18:45 +02:00 |
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944c41b101
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
continuous-integration/drone/push Build is failing
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2024-05-02 16:22:43 +02:00 |
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425e7e4ee0
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Changed symetric_fock_tc into symmetric_fock_tc
continuous-integration/drone/push Build is failing
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2024-05-02 16:22:01 +02:00 |
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Abdallah Ammar
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23acd603d0
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removed diag_three_elem_hf
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2024-05-01 23:17:36 +02:00 |
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Abdallah Ammar
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fd7a3c08ac
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fixed conf
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2024-05-01 23:14:39 +02:00 |
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Abdallah Ammar
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d43d960b1a
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TC-SCF CLEANED
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2024-05-01 23:10:18 +02:00 |
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Abdallah Ammar
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da8eac81e0
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TC-SCF CLEANED
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2024-05-01 21:52:00 +02:00 |
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Abdallah Ammar
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c50018e8bd
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TC SPRING CLEANING: BEGINNING
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2024-05-01 20:25:01 +02:00 |
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eginer
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0465a0f439
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added local/normal_order_old/NEED
continuous-integration/drone/push Build is failing
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2024-05-01 19:03:21 +02:00 |
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eginer
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c150f2a2a2
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2024-05-01 19:00:15 +02:00 |
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eginer
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40ea886cf1
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added NEED in local/slater_tc
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2024-05-01 19:00:02 +02:00 |
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AbdAmmar
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88e0b5fc74
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Merge branch 'dev-stable' into dev-stable
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2024-05-01 18:54:03 +02:00 |
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eginer
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5c69a7c005
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removed stupid stuffs in spher_harm
continuous-integration/drone/push Build is failing
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2024-04-26 10:57:57 +02:00 |
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eginer
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c3483df9a1
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Added properly the routines for the test of the Spherical Harmonics
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2024-04-25 20:24:18 +02:00 |
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eginer
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f35bc23036
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Begining to make some cleaning in TC
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2024-04-25 19:48:17 +02:00 |
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eginer
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e9dccd2364
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added spherical harmonics
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2024-04-25 19:46:26 +02:00 |
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AbdAmmar
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1a36d974b0
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saving lcpq-ampere
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2024-04-07 00:43:44 +02:00 |
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AbdAmmar
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002aff90f5
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working on mem reduction
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2024-04-07 00:43:44 +02:00 |
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AbdAmmar
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f8bff47122
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added loops
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2024-04-07 00:43:44 +02:00 |
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AbdAmmar
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d872d60e70
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saving olympe2 modif
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2024-04-07 00:29:40 +02:00 |
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eginer
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9abc0c996a
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mv tuto_plugins in local
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2024-03-25 17:00:14 +01:00 |
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eginer
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64523de3ae
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minor modifs in cipsi_tc_bi_ortho/selection.irp.f
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2024-03-22 18:33:17 +01:00 |
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f3a3c3ee63
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Merge branch 'master' into dev-stable
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2024-03-20 15:03:37 +01:00 |
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AbdAmmar
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83ed57312d
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few modif in ao tc integ
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2024-03-19 17:23:41 +01:00 |
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Kevin Gasperich
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65d7ca1aa2
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Merge branch 'master' into ormas-clean
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2024-03-19 11:08:38 -05:00 |
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fdd6392d57
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
continuous-integration/drone/push Build is failing
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2024-03-15 18:19:08 +01:00 |
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0a8d57abd9
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Accelerated BH Jastrow
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2024-03-15 18:19:00 +01:00 |
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eginer
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a8de10987f
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added script_tc_jmu_h2o_gd_exc.sh
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2024-03-15 17:10:22 +01:00 |
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eginer
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cb8c823a2c
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added script_tc_bh_h2o_gd_exc.sh in fci_tc_bi
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2024-03-15 16:27:02 +01:00 |
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eginer
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cfdaf722df
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added the keyword to minimize tc angles at the end of TC SCF
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2024-03-15 15:40:18 +01:00 |
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eginer
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9c8073ac93
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2024-03-13 11:20:15 +01:00 |
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eginer
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88cf5d23f1
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changed print_tc_wf
continuous-integration/drone/push Build is failing
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2024-03-13 11:20:03 +01:00 |
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AbdAmmar
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1dbde56439
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O(N4) -> O(N3) transformations
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2024-03-13 07:04:54 +01:00 |
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eginer
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d324dc88f2
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2024-03-12 18:23:46 +01:00 |
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eginer
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a56488e3a8
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fci_tc_bi_ortho works for multi state ninja
continuous-integration/drone/push Build is failing
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2024-03-12 18:23:09 +01:00 |
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eginer
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fdc418d72a
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fixed print in TC
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2024-03-12 17:45:50 +01:00 |
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eginer
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28912ce5ca
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2024-03-12 17:38:38 +01:00 |
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0618372b29
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Commented out select_singles in TC
continuous-integration/drone/push Build is failing
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2024-03-12 17:38:30 +01:00 |
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eginer
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fee83210a7
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2024-03-12 17:29:44 +01:00 |
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f816773102
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Refactor CIPSI / TC-CIPSI
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2024-03-12 17:27:43 +01:00 |
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eginer
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a42c79ca34
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The test works for fci_tc_bi but not for tc_bi_ortho
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2024-03-12 17:09:58 +01:00 |
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eginer
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1769efddca
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fixed the qp_test of tc_scf
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2024-03-12 16:52:53 +01:00 |
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9a15fecd6a
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Merging CIPSI and TC-CIPSI
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2024-03-12 16:42:08 +01:00 |
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0ef067337d
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Introducing cipsi_utils for CIPSI and TC-CIPSI
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2024-03-12 16:37:52 +01:00 |
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eginer
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6e35f8f8f8
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fixed n_states > 1 for TC
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2024-03-12 15:30:52 +01:00 |
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eginer
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9175fb21c9
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modifs in json and diagonalize_ci for fci tc bi
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2024-03-12 14:05:38 +01:00 |
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AbdAmmar
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c3c7c69853
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Merge branch 'dev-stable' of https://github.com/AbdAmmar/qp2 into dev-stable
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2024-03-11 10:22:07 +01:00 |
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AbdAmmar
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d405aea957
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few mom opt
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2024-03-11 10:21:59 +01:00 |
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eginer
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8031839761
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2024-03-08 17:27:21 +01:00 |
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eginer
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3f861a41b5
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added the thresh_de_tc_angles keyword in minimize tc angles
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2024-03-08 17:27:18 +01:00 |
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eginer
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2ea789bee9
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removed STUPID stop in save_tc_natorb
continuous-integration/drone/push Build is failing
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2024-03-08 17:25:48 +01:00 |
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eginer
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ee4074b3a9
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2024-03-05 17:45:16 +01:00 |
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Emmanuel Giner
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df2d43d51c
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Merge pull request #321 from AbdAmmar/dev-stable
Dev stable
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2024-03-05 17:45:06 +01:00 |
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eginer
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72daa98fa3
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introduced TODO comments in TC
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2024-03-05 17:24:29 +01:00 |
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Abdallah Ammar
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b0fdf35983
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PROVIDING bug
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2024-03-01 13:37:46 +01:00 |
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eginer
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099645e3fb
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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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2024-02-29 18:44:51 +01:00 |
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eginer
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36bae4971d
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added some j for plotting
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2024-02-29 18:44:40 +01:00 |
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AbdAmmar
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5226bb2ef4
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Merge pull request #34 from QuantumPackage/dev-stable
Dev stable
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2024-02-28 15:48:06 +01:00 |
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e9463ae681
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Merge branch 'dev-stable' of github.com:quantumpackage/qp2 into dev-stable
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2024-02-28 15:46:48 +01:00 |
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30096e07ea
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Merging TC with cipsi
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2024-02-28 15:02:39 +01:00 |
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AbdAmmar
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8e2d2120b0
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Merge pull request #33 from QuantumPackage/dev-stable
Dev stable
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2024-02-27 19:02:41 +01:00 |
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eginer
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b9932c0e77
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added swaping between Left/Right MOs when large angles
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2024-02-26 15:33:36 +01:00 |
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AbdAmmar
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7fc4c81485
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few modif
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2024-02-23 23:51:03 +01:00 |
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AbdAmmar
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fcde51ea00
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small modif
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2024-02-22 08:15:01 +01:00 |
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AbdAmmar
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6fa207a9fb
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Boys & Handy Jastrow: OK
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2024-02-16 16:45:54 +01:00 |
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Abdallah Ammar
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9dc8c0653d
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added Boys & Handy's Jastrow
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2024-02-15 20:37:56 +01:00 |
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AbdAmmar
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42fd8ec68b
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Merge branch 'dev-stable' of https://github.com/AbdAmmar/qp2 into dev-stable
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2024-02-04 19:57:03 +01:00 |
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AbdAmmar
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da2ee20723
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added 1e-term to Mu_Nu
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2024-02-04 19:56:23 +01:00 |
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AbdAmmar
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824336d939
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Update README.md
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2024-02-04 13:30:55 +01:00 |
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AbdAmmar
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acd26fdeb0
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doc for Mu_Nu
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2024-02-04 13:29:10 +01:00 |
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AbdAmmar
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c9caec5f7e
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added Mu_Nu Jastrow
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2024-02-04 13:22:26 +01:00 |
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AbdAmmar
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9e1b2f35d3
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added Charge_Harmonizer for numerical integrals
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2024-02-01 08:57:07 +01:00 |
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AbdAmmar
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cc334b34b7
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opt in 1e-Jast & fixed bug in pseudo_inv
continuous-integration/drone/push Build is failing
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2024-01-26 19:50:18 +01:00 |
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AbdAmmar
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3cab869c2d
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optim in 1e-Jastrow
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2024-01-25 22:12:26 +01:00 |
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Emmanuel Giner LCT
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d35131967c
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2024-01-25 14:43:29 +01:00 |
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AbdAmmar
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9b2ba694d9
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Improved AosxAos representations of 1e-Jastrow
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2024-01-24 19:25:17 +01:00 |
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AbdAmmar
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bb8dd171b8
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Charge_Harmonizer_AO: OK
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2024-01-23 13:25:16 +01:00 |
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AbdAmmar
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ba73d91fd3
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AOs deb
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2024-01-18 12:10:49 +01:00 |
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AbdAmmar
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8534b5c104
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fixed bug for env_type = None
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2024-01-17 19:23:24 +01:00 |
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Abdallah Ammar
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35a773ef7e
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j1e + j2e added properly
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2024-01-17 11:10:28 +01:00 |
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AbdAmmar
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bab59335f3
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debuging 1e-Jastrow
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2024-01-17 06:11:06 +01:00 |
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AbdAmmar
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3dd43d5bba
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fit of j1e in AO basis looks very different
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2024-01-17 01:59:15 +01:00 |
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AbdAmmar
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430606a617
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added fit 1e-Jastrow on AOs
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2024-01-16 23:10:44 +01:00 |
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AbdAmmar
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7bcc963a32
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homogenisation avec qmch=chem
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2024-01-16 19:07:20 +01:00 |
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AbdAmmar
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2f40ff5776
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Update README.md
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2024-01-16 01:13:44 +01:00 |
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AbdAmmar
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ea67ba8632
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Update README.md
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2024-01-16 00:08:46 +01:00 |
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AbdAmmar
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da7edff3b7
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added README for Jastrow
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2024-01-16 00:02:25 +01:00 |
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AbdAmmar
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c3c65927ca
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added charge-harmonizer one-body Jastrow
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2024-01-15 23:35:26 +01:00 |
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AbdAmmar
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fbcd70db2c
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hamiltonian -> jastrow
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2024-01-15 19:02:05 +01:00 |
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AbdAmmar
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b4ba0eda6f
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new keywords for Jastrow
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2024-01-15 12:05:26 +01:00 |
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AbdAmmar
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ef60141fbf
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new keywords for Jastrow
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2024-01-15 12:02:38 +01:00 |
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AbdAmmar
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bc1957c45a
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print angles for tc-scf
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2023-12-28 17:14:12 +01:00 |
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AbdAmmar
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e3beae681b
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handling degerated vectors correctly for bi-orthogonality
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2023-12-23 16:35:08 +01:00 |
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AbdAmmar
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368450f72b
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few modif in tc-scf
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2023-12-23 12:32:02 +01:00 |
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AbdAmmar
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a6c26a75e9
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Merge branch 'QuantumPackage-dev-stable' into dev-stable-tc-scf
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2023-12-23 09:26:29 +01:00 |
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d4d4393956
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cas_ful -> cas_full
continuous-integration/drone/push Build is failing
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2023-11-11 16:13:23 +01:00 |
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bcdc172aec
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Merge branch 'dev-stable' of github.com:quantumpackage/qp2 into dev-stable
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2023-11-10 14:34:25 +01:00 |
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c41737b494
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Fixing compilation
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2023-11-07 11:12:10 +01:00 |
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22ed2e8baf
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Fixed configure problem
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2023-11-07 10:40:56 +01:00 |
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b95c8142a5
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Moved many modules in plugins/local for quicker installation
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2023-11-07 10:27:34 +01:00 |
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