eginer
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fca30b9479
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minor modifs
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2024-05-21 13:01:48 +02:00 |
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43648cddb0
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Fixed qp_plugins update
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2024-04-05 14:24:42 +02:00 |
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4173cb5b70
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Merge branch 'master' into dev-stable
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2024-04-04 15:06:46 +02:00 |
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0c8845f5f2
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Fix qp_convert
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2024-04-04 15:06:30 +02:00 |
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f07db955f8
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Fix qp_set_frozen_core
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2024-03-26 16:15:20 +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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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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9c49be2f59
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Added mo_symmetry in qp_convert
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2024-02-23 13:16:55 +01:00 |
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6bac69abac
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Merge branch 'dev-stable' of github.com:quantumpackage/qp2 into dev-stable
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2023-12-05 17:21:47 +01:00 |
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a6b02cf59e
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2023-11-17 18:06:12 +01:00 |
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6a1c10f4fb
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Fix missing mo_label in qp_convert
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2023-11-16 19:21:18 +01:00 |
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b5637661fa
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Fix shell_index when converting file
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2023-11-15 13:10:14 +01:00 |
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c0e76b8f26
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More robust zcat
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2023-11-07 11:28:18 +01:00 |
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bae76e9243
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2023-10-26 15:06:57 +02:00 |
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ec282e5b5d
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2023-10-26 15:06:40 +02:00 |
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6b4b7afbe4
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Merge branch 'macos' into dev-stable
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2023-10-23 15:30:35 +02:00 |
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eginer
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a64d02ab42
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trying to work on natorb
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2023-10-11 15:45:51 +02:00 |
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2bd1a07b6c
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Fix zcat
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2023-04-18 15:55:43 +02:00 |
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5e555a2696
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Update qpsh for Darwin
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2023-04-18 14:34:11 +02:00 |
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6a47bb309d
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Add python bash in bin
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2023-04-18 12:47:54 +02:00 |
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b2a593dd2f
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Improved zcat
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2023-04-18 11:28:44 +02:00 |
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b51679b35e
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Fix zcat
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2023-04-18 11:23:20 +02:00 |
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f475446d9d
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Improved qp command
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2023-04-14 16:35:06 +02:00 |
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d73347b7b4
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Help message in qp_set_frozen_core
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2023-02-06 13:45:27 +01:00 |
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ed5419390c
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Update for bats 1.7
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2023-02-06 13:42:20 +01:00 |
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28549bf042
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Clean MOs for TCSCF in qp_reset
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2023-02-06 13:39:16 +01:00 |
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3d63d39df8
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Merge pull request #189 from QuantumPackage/cleaning_dft
frozen core unset
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2022-03-07 16:41:35 +01:00 |
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eginer
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980b48d906
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added the possibility to unset frozen core orbitals
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2022-03-07 16:36:35 +01:00 |
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dc42b639af
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Minor changes
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2022-01-28 20:50:10 +01:00 |
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a07b27411a
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Merge branch 'master' into dev
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2022-01-25 22:41:01 +01:00 |
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8c39fffd4c
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Upgrade to resultsFile v2.3
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2021-12-20 19:05:13 +01:00 |
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13eee57e67
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Update for TREXIOv2
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2021-12-07 19:30:32 +01:00 |
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14d69c1cdd
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Merge branch 'master' into dev
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2021-11-18 09:06:00 +01:00 |
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23e8789df6
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Update occ_num in qp_convert_output_to_ezfio
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2021-10-12 15:55:44 +02:00 |
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4ddbe39338
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Added qp_gaussian
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2021-07-11 02:18:35 +02:00 |
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b3c2f3c204
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Basis in qp_convert_output_to_ezfio
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2021-06-25 00:11:57 +02:00 |
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7fa1527a3d
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Move restore_symm keyword
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2021-05-16 01:32:55 +02:00 |
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ab9cef136a
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Removed etc/ninja
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2020-12-04 10:49:39 +01:00 |
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a90b446beb
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Fixed floating-point exceptions
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2020-05-25 19:22:10 +02:00 |
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c614cb3922
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Fixed conversion
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2020-05-15 15:12:39 +02:00 |
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b8a29beaf6
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Fixed qp_reset #97
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2020-04-14 15:18:10 +02:00 |
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79f47d024b
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First python3 3 working installation
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2020-03-17 18:02:29 +01:00 |
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a4331ec6e4
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Merge branch 'dev' into features_python3
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2020-03-17 16:15:47 +01:00 |
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1a1d73cd6c
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Message for S2 eigenvalues
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2020-03-17 16:14:55 +01:00 |
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4572aa1661
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Added qp_basis
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2020-02-04 19:30:04 +01:00 |
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c22daadf40
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Moving to Python3.
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2020-01-27 22:30:01 +01:00 |
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191d8ff0af
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Added qp_tunnel
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2019-06-15 00:43:09 +02:00 |
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b5111d0f62
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Update documentation and qp_set_frozne_core
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2019-05-28 10:23:50 +02:00 |
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7ddc21ee5b
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Deterministic PT2 for < 1000 dets
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2019-05-27 12:08:51 +02:00 |
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81a3997853
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Added flag for small/large core
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2019-05-27 12:08:50 +02:00 |
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