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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-07-23 02:57:24 +02:00
Commit Graph

1345 Commits

Author SHA1 Message Date
644fcbcad3
Ci (#244)
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2023-02-07 16:03:10 +01:00
Emmanuel Giner
2e82f6277c
Merge pull request #243 from QuantumPackage/dev-stable-pt-charges
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Dev stable pt charges
2023-02-07 13:53:38 +01:00
Emmanuel Giner
dd7f6ad0d3
Merge pull request #242 from QuantumPackage/dev-stable-tc-scf
Dev stable tc scf
2023-02-07 13:46:48 +01:00
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d6ed501c91 added a proper test for tc_scf
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2023-02-07 13:43:37 +01:00
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2ec8b1f34c added missing bi_ort_ints 2023-02-07 13:27:19 +01:00
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c341718982 fixed the 10.hf.bats
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2023-02-07 13:23:00 +01:00
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cf0c8e75ae added point charges test 2023-02-07 13:13:14 +01:00
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766fabf1d2 point charges work 2023-02-07 12:50:33 +01:00
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a4bb488d64 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 added non_hermit_dav 2023-02-06 19:03:22 +01:00
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3a68b36515 added three_body_ints 2023-02-06 19:02:19 +01:00
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4472a6d9be non_h_ints compiles 2023-02-06 19:00:35 +01:00
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17d8197a67 added ao_many_one_e_ints/ bi_ortho_mos/ 2023-02-06 18:17:56 +01:00
cf5e951311 Force reinstallation of ocaml when configure -i
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2023-02-06 18:15:35 +01:00
6a25c3edc9 Update zmq module with fortran preprocessor 2023-02-06 18:02:11 +01:00
5f99e463c7 gitignore 2023-02-06 18:00:29 +01:00
ce868eab0a Added possible LIB file 2023-02-06 17:58:43 +01:00
7a4a524574 gitignore in include 2023-02-06 17:57:07 +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