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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-06-22 20:42:06 +02:00
Commit Graph

59 Commits

Author SHA1 Message Date
43648cddb0 Fixed qp_plugins update 2024-04-05 14:24:42 +02:00
4173cb5b70 Merge branch 'master' into dev-stable
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2024-04-04 15:06:46 +02:00
0c8845f5f2 Fix qp_convert
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2024-04-04 15:06:30 +02:00
f07db955f8 Fix qp_set_frozen_core 2024-03-26 16:15:20 +01:00
e9463ae681 Merge branch 'dev-stable' of github.com:quantumpackage/qp2 into dev-stable 2024-02-28 15:46:48 +01:00
9c49be2f59 Added mo_symmetry in qp_convert 2024-02-23 13:16:55 +01:00
6bac69abac Merge branch 'dev-stable' of github.com:quantumpackage/qp2 into dev-stable 2023-12-05 17:21:47 +01:00
a6b02cf59e Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2023-11-17 18:06:12 +01:00
6a1c10f4fb Fix missing mo_label in qp_convert 2023-11-16 19:21:18 +01:00
b5637661fa Fix shell_index when converting file 2023-11-15 13:10:14 +01:00
c0e76b8f26 More robust zcat 2023-11-07 11:28:18 +01:00
bae76e9243 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable 2023-10-26 15:06:57 +02:00
ec282e5b5d Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable 2023-10-26 15:06:40 +02:00
6b4b7afbe4
Merge branch 'macos' into dev-stable 2023-10-23 15:30:35 +02:00
eginer
a64d02ab42 trying to work on natorb
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2023-10-11 15:45:51 +02:00
2bd1a07b6c Fix zcat 2023-04-18 15:55:43 +02:00
5e555a2696 Update qpsh for Darwin 2023-04-18 14:34:11 +02:00
6a47bb309d Add python bash in bin 2023-04-18 12:47:54 +02:00
b2a593dd2f Improved zcat 2023-04-18 11:28:44 +02:00
b51679b35e Fix zcat 2023-04-18 11:23:20 +02:00
f475446d9d Improved qp command 2023-04-14 16:35:06 +02:00
d73347b7b4 Help message in qp_set_frozen_core 2023-02-06 13:45:27 +01:00
ed5419390c Update for bats 1.7 2023-02-06 13:42:20 +01:00
28549bf042 Clean MOs for TCSCF in qp_reset 2023-02-06 13:39:16 +01:00
3d63d39df8
Merge pull request #189 from QuantumPackage/cleaning_dft
frozen core unset
2022-03-07 16:41:35 +01:00
eginer
980b48d906 added the possibility to unset frozen core orbitals 2022-03-07 16:36:35 +01:00
dc42b639af Minor changes 2022-01-28 20:50:10 +01:00
a07b27411a Merge branch 'master' into dev 2022-01-25 22:41:01 +01:00
8c39fffd4c Upgrade to resultsFile v2.3 2021-12-20 19:05:13 +01:00
13eee57e67 Update for TREXIOv2 2021-12-07 19:30:32 +01:00
14d69c1cdd
Merge branch 'master' into dev 2021-11-18 09:06:00 +01:00
23e8789df6 Update occ_num in qp_convert_output_to_ezfio 2021-10-12 15:55:44 +02:00
4ddbe39338 Added qp_gaussian 2021-07-11 02:18:35 +02:00
b3c2f3c204 Basis in qp_convert_output_to_ezfio 2021-06-25 00:11:57 +02:00
7fa1527a3d Move restore_symm keyword 2021-05-16 01:32:55 +02:00
ab9cef136a Removed etc/ninja 2020-12-04 10:49:39 +01:00
a90b446beb Fixed floating-point exceptions 2020-05-25 19:22:10 +02:00
c614cb3922 Fixed conversion 2020-05-15 15:12:39 +02:00
b8a29beaf6 Fixed qp_reset #97 2020-04-14 15:18:10 +02:00
79f47d024b First python3 3 working installation 2020-03-17 18:02:29 +01:00
a4331ec6e4 Merge branch 'dev' into features_python3 2020-03-17 16:15:47 +01:00
1a1d73cd6c Message for S2 eigenvalues 2020-03-17 16:14:55 +01:00
4572aa1661 Added qp_basis 2020-02-04 19:30:04 +01:00
c22daadf40 Moving to Python3. 2020-01-27 22:30:01 +01:00
191d8ff0af Added qp_tunnel 2019-06-15 00:43:09 +02:00
b5111d0f62 Update documentation and qp_set_frozne_core 2019-05-28 10:23:50 +02:00
7ddc21ee5b Deterministic PT2 for < 1000 dets 2019-05-27 12:08:51 +02:00
81a3997853 Added flag for small/large core 2019-05-27 12:08:50 +02:00
Emmanuel Giner
6352e442ca added qp_set_frozen_large_core 2019-04-09 16:03:54 +02:00
c180a534d7 Cleaning code for qp_plugins download for git repo 2019-03-23 20:05:29 +01:00