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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-07-16 07:50:21 +02:00
Commit Graph

1330 Commits

Author SHA1 Message Date
eginer
c341718982 fixed the 10.hf.bats
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2023-02-07 13:23:00 +01:00
eginer
cf0c8e75ae added point charges test 2023-02-07 13:13:14 +01:00
eginer
766fabf1d2 point charges work 2023-02-07 12:50:33 +01:00
ddf2035d2b OCaml code modernization 2023-02-06 16:32:23 +01:00
0cf6d5c969 gitignore + removed old cray config file 2023-02-06 16:20:22 +01:00
5f817af805 Fix compilation with OCaml 4220e2cb9b
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2023-02-06 13:55:46 +01:00
a1518175cb Added copper to cc-pcvdz 2023-02-06 13:49:10 +01:00
bdbcdf13f6 Updated config files 2023-02-06 13:47:37 +01:00
d73347b7b4 Help message in qp_set_frozen_core 2023-02-06 13:45:27 +01:00
78b0e5d68c RELEASE_NOTES.org 2023-02-06 13:44:33 +01:00
4220e2cb9b Update for ARM: Use OPAMPACK 2023-02-06 13:43:09 +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
10bbe1f06e Release notes 2023-02-06 13:38:50 +01:00
2b82ad0d4f Fixing directories without NEED 2023-02-06 11:46:04 +01:00
da344f6bcd Fix documentation
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2023-01-26 12:46:01 +01:00
d387ee549a Fix compilation with gfortran
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2022-11-01 10:21:36 +01:00
71693637b6 Fix normalization in qp_edit
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2022-09-15 18:12:27 +02:00
c8109a1f51 Fixing tests
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2022-08-29 15:45:09 +02:00
058cf26ae4 Update test values 2022-08-29 15:31:05 +02:00
0a254628e5 Update test values 2022-08-29 15:31:05 +02:00
c429ed483a
Discussion list QP
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2022-07-04 15:20:15 +02:00
bd719b72af
Update README.md
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New logo and European funding in readme
2022-06-16 17:15:28 +02:00
790b2d5f3f Drone CI
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2022-04-19 10:13:38 +02:00
057fe8185b Drone CI
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2022-04-19 10:09:22 +02:00
aed545f02c Merge branch 'master' of github.com:QuantumPackage/qp2 2022-04-19 10:05:53 +02:00
1c4e1e1eeb Drone CI 2022-04-19 10:04:39 +02:00
75dca5f9b5 Update droneCI
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2022-04-14 01:15:21 +02:00
971436e656 Merge branch 'master' of github.com:QuantumPackage/qp2 2022-04-14 00:00:13 +02:00
d692391b6b Drone CI file 2022-04-13 23:58:55 +02:00
ac0e6bc3ca
Merge pull request #199 from QuantumPackage/dev
Dev
2022-04-13 19:54:30 +02:00
a1ed2282fa Adjust tests 2022-04-13 19:54:14 +02:00
662757e79f
Merge branch 'master' into dev 2022-04-13 19:23:15 +02:00
8d304f19e3
Merge pull request #198 from kossoski/dev
Dev
2022-04-13 18:47:05 +02:00
3762409767 Fixed ref values for tests 2022-04-13 17:58:24 +02:00
8cbabc6494 Fixed ref values for tests 2022-04-13 13:40:04 +02:00
kossoski
62c28db6da correction 2022-04-13 13:32:14 +02:00
kossoski
69138a2d25 Hierarchy CI 2022-04-13 13:25:39 +02:00
e813fd04f9 Drone
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2022-04-12 17:29:29 +02:00
57bf2e2739 Drone
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2022-04-12 17:25:48 +02:00
c3d95a8562 Drone 2022-04-12 16:00:33 +02:00
554af892ff Update drone 2022-04-12 15:55:51 +02:00
82409d3e73 Added drone CI config
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2022-04-12 15:49:20 +02:00
19185c06f4 Add cipsi_save.sh 2022-04-11 23:55:17 +02:00
76b5fed5c1
Merge pull request #197 from Ydrnan/qp2_dev
fix error pt2
2022-04-11 14:21:52 +02:00
52c460367d fix error pt2 2022-04-11 13:55:00 +02:00
c102795499
Merge pull request #196 from Ydrnan/qp2_dev
fix error pt2 from det already in the wf
2022-04-11 10:03:19 +02:00
e6d0835657 fix error pt2 from det already in the wf 2022-04-08 17:21:03 +02:00
bd74e84bb1
Merge pull request #195 from Ydrnan/bugfix
Fix psi_det_size
2022-04-05 16:28:34 +02:00
e3e4036921 Fix psi_det_size 2022-04-05 16:15:51 +02:00