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d6ed501c91
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added a proper test for tc_scf
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2023-02-07 13:43:37 +01:00 |
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2ec8b1f34c
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added missing bi_ort_ints
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2023-02-07 13:27:19 +01:00 |
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c341718982
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fixed the 10.hf.bats
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2023-02-07 13:23:00 +01:00 |
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cf0c8e75ae
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added point charges test
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2023-02-07 13:13:14 +01:00 |
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766fabf1d2
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point charges work
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2023-02-07 12:50:33 +01:00 |
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a4bb488d64
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tc_scf compiles and gives good energy for Ne. Added a test in test_Ne.sh
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2023-02-06 19:26:58 +01:00 |
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ca4cdf56d5
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added non_hermit_dav
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2023-02-06 19:03:22 +01:00 |
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3a68b36515
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added three_body_ints
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2023-02-06 19:02:19 +01:00 |
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4472a6d9be
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non_h_ints compiles
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2023-02-06 19:00:35 +01:00 |
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17d8197a67
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added ao_many_one_e_ints/ bi_ortho_mos/
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2023-02-06 18:17:56 +01:00 |
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cf5e951311
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Force reinstallation of ocaml when configure -i
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2023-02-06 18:15:35 +01:00 |
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6a25c3edc9
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Update zmq module with fortran preprocessor
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2023-02-06 18:02:11 +01:00 |
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5f99e463c7
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gitignore
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2023-02-06 18:00:29 +01:00 |
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ce868eab0a
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Added possible LIB file
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2023-02-06 17:58:43 +01:00 |
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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
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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
continuous-integration/drone/push Build encountered an error
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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
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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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