|
|
43648cddb0
|
Fixed qp_plugins update
|
2024-04-05 14:24:42 +02:00 |
|
|
|
4173cb5b70
|
Merge branch 'master' into dev-stable
continuous-integration/drone/push Build is failing
|
2024-04-04 15:06:46 +02:00 |
|
|
|
0c8845f5f2
|
Fix qp_convert
continuous-integration/drone/push Build is failing
|
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
continuous-integration/drone/push Build is failing
|
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
continuous-integration/drone/push Build is failing
|
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 |
|
