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7a4a524574
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gitignore in include
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2023-02-06 17:57:07 +01:00 |
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ddf2035d2b
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OCaml code modernization
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2023-02-06 16:32:23 +01:00 |
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0cf6d5c969
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gitignore + removed old cray config file
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2023-02-06 16:20:22 +01:00 |
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5f817af805
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Fix compilation with OCaml 4220e2cb9b
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2023-02-06 13:55:46 +01:00 |
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a1518175cb
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Added copper to cc-pcvdz
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2023-02-06 13:49:10 +01:00 |
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bdbcdf13f6
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Updated config files
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2023-02-06 13:47:37 +01:00 |
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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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78b0e5d68c
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RELEASE_NOTES.org
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2023-02-06 13:44:33 +01:00 |
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4220e2cb9b
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Update for ARM: Use OPAMPACK
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2023-02-06 13:43:09 +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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10bbe1f06e
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Release notes
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2023-02-06 13:38:50 +01:00 |
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2b82ad0d4f
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Fixing directories without NEED
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2023-02-06 11:46:04 +01:00 |
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da344f6bcd
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Fix documentation
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2023-01-26 12:46:01 +01:00 |
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d387ee549a
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Fix compilation with gfortran
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2022-11-01 10:21:36 +01:00 |
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71693637b6
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Fix normalization in qp_edit
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2022-09-15 18:12:27 +02:00 |
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c8109a1f51
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Fixing tests
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2022-08-29 15:45:09 +02:00 |
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058cf26ae4
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Update test values
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2022-08-29 15:31:05 +02:00 |
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0a254628e5
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Update test values
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2022-08-29 15:31:05 +02:00 |
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c429ed483a
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Discussion list QP
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2022-07-04 15:20:15 +02:00 |
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bd719b72af
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Update README.md
New logo and European funding in readme
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2022-06-16 17:15:28 +02:00 |
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790b2d5f3f
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Drone CI
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2022-04-19 10:13:38 +02:00 |
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057fe8185b
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Drone CI
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2022-04-19 10:09:22 +02:00 |
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aed545f02c
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Merge branch 'master' of github.com:QuantumPackage/qp2
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2022-04-19 10:05:53 +02:00 |
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1c4e1e1eeb
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Drone CI
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2022-04-19 10:04:39 +02:00 |
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75dca5f9b5
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Update droneCI
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2022-04-14 01:15:21 +02:00 |
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971436e656
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Merge branch 'master' of github.com:QuantumPackage/qp2
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2022-04-14 00:00:13 +02:00 |
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d692391b6b
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Drone CI file
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2022-04-13 23:58:55 +02:00 |
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ac0e6bc3ca
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Merge pull request #199 from QuantumPackage/dev
Dev
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2022-04-13 19:54:30 +02:00 |
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a1ed2282fa
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Adjust tests
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2022-04-13 19:54:14 +02:00 |
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662757e79f
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Merge branch 'master' into dev
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2022-04-13 19:23:15 +02:00 |
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8d304f19e3
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Merge pull request #198 from kossoski/dev
Dev
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2022-04-13 18:47:05 +02:00 |
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3762409767
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Fixed ref values for tests
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2022-04-13 17:58:24 +02:00 |
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8cbabc6494
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Fixed ref values for tests
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2022-04-13 13:40:04 +02:00 |
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kossoski
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62c28db6da
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correction
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2022-04-13 13:32:14 +02:00 |
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kossoski
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69138a2d25
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Hierarchy CI
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2022-04-13 13:25:39 +02:00 |
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e813fd04f9
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Drone
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2022-04-12 17:29:29 +02:00 |
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57bf2e2739
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Drone
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2022-04-12 17:25:48 +02:00 |
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c3d95a8562
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Drone
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2022-04-12 16:00:33 +02:00 |
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554af892ff
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Update drone
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2022-04-12 15:55:51 +02:00 |
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82409d3e73
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Added drone CI config
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2022-04-12 15:49:20 +02:00 |
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19185c06f4
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Add cipsi_save.sh
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2022-04-11 23:55:17 +02:00 |
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76b5fed5c1
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Merge pull request #197 from Ydrnan/qp2_dev
fix error pt2
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2022-04-11 14:21:52 +02:00 |
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52c460367d
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fix error pt2
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2022-04-11 13:55:00 +02:00 |
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c102795499
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Merge pull request #196 from Ydrnan/qp2_dev
fix error pt2 from det already in the wf
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2022-04-11 10:03:19 +02:00 |
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e6d0835657
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fix error pt2 from det already in the wf
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2022-04-08 17:21:03 +02:00 |
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bd74e84bb1
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Merge pull request #195 from Ydrnan/bugfix
Fix psi_det_size
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2022-04-05 16:28:34 +02:00 |
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e3e4036921
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Fix psi_det_size
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2022-04-05 16:15:51 +02:00 |
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5d7da0567a
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Merge pull request #194 from Ydrnan/qp2_dev
cis: add excitation energies in eV
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2022-03-28 23:27:51 +02:00 |
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511a80e062
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add excitation energies in eV
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2022-03-28 20:08:35 +02:00 |
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