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6b4bf5b601
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Raise error
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2023-04-18 14:41:08 +02:00 |
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5b6ecfa564
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Improve thread-safety
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2023-04-17 17:03:16 +02:00 |
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44d8672974
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OMP Critial around format_w_error
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2023-04-17 16:24:07 +02:00 |
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AbdAmmar
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53c20b430f
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Merge pull request #11 from QuantumPackage/dev-stable-tc-scf
Dev stable tc scf
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2023-04-16 20:03:00 +02:00 |
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AbdAmmar
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127837d92b
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Merge branch 'dev-stable-tc-scf' into dev-stable-tc-scf
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2023-04-16 20:02:49 +02:00 |
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Abdallah Ammar
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16a17f021a
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fixed inout problem
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2023-04-16 19:47:00 +02:00 |
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Abdallah Ammar
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eea6758d26
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Merge branch 'dev-stable-tc-scf' of https://github.com/QuantumPackage/qp2 into dev-stable-tc-scf
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2023-04-16 19:27:22 +02:00 |
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Abdallah Ammar
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8a88bbb09d
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Merge branch 'dev-stable-tc-scf' of https://github.com/AbdAmmar/qp2 into dev-stable-tc-scf
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2023-04-16 03:43:32 +02:00 |
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Abdallah Ammar
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cc93d54f98
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extract in better format
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2023-04-16 03:43:28 +02:00 |
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AbdAmmar
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891248a0df
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Merge pull request #10 from QuantumPackage/dev-stable-tc-scf
canged h_p to h
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2023-04-15 01:07:43 +02:00 |
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AbdAmmar
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fb99d995e1
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Merge branch 'dev-stable-tc-scf' into dev-stable-tc-scf
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2023-04-15 01:07:29 +02:00 |
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Abdallah Ammar
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e4664975e1
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fixed bug in tc_bi_ortho
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2023-04-15 00:59:22 +02:00 |
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9c2fee6e1c
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Improve extract_data
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2023-04-14 12:39:17 +02:00 |
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Emmanuel Giner
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8a43a2ab27
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Merge pull request #271 from QuantumPackage/dev-stable-tc-scf
canged h_p to h
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2023-04-14 11:16:08 +02:00 |
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eginer
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3d1c307008
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canged h_p to h
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2023-04-14 10:56:07 +02:00 |
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Abdallah Ammar
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ef34717378
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removed s2 penality
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2023-04-14 02:12:53 +02:00 |
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86ad99a753
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Fix qp_extract_cipsi_data.py
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2023-04-13 19:41:04 +02:00 |
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d23227eb7e
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2023-04-13 19:36:45 +02:00 |
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4c0de615fb
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Fix qp_extract_cipsi_data.py
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2023-04-13 19:36:39 +02:00 |
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Abdallah Ammar
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948f839952
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print correctly after diag
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2023-04-13 13:22:04 +02:00 |
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Abdallah Ammar
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b1df3d6d03
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save l/r coef after diag
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2023-04-13 13:03:10 +02:00 |
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AbdAmmar
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31178523fc
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Merge pull request #9 from QuantumPackage/dev-stable-tc-scf
Dev stable tc scf
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2023-04-12 23:13:21 +02:00 |
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Emmanuel Giner
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da4d4a1164
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Merge pull request #270 from QuantumPackage/dev-stable-tc-scf
Dev stable tc scf
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2023-04-12 22:58:35 +02:00 |
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eginer
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79a7782681
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Merge branch 'dev-stable-tc-scf' of https://github.com/QuantumPackage/qp2 into dev-stable-tc-scf
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2023-04-12 22:44:28 +02:00 |
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eginer
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e3aadcf06c
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last update on davidson S2
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2023-04-12 22:44:14 +02:00 |
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Emmanuel Giner
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195479047a
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Merge pull request #268 from QuantumPackage/dev-stable-tc-scf
Dev stable tc scf
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2023-04-12 21:57:40 +02:00 |
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AbdAmmar
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ecfcc42320
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Merge pull request #8 from QuantumPackage/dev-stable-tc-scf
Dev stable tc scf
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2023-04-12 21:36:10 +02:00 |
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Emmanuel Giner
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3f91ed0bc7
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Merge branch 'dev-stable' into dev-stable-tc-scf
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2023-04-12 18:50:37 +02:00 |
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eginer
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378079e560
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Merge branch 'dev-stable-tc-scf' of https://github.com/QuantumPackage/qp2 into dev-stable-tc-scf
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2023-04-12 18:44:00 +02:00 |
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eginer
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5cfff229a1
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fixed bug in S2 for TC davidson
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2023-04-12 18:43:44 +02:00 |
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eginer
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6be57e3c01
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fixed bug in S2 for TC davidson
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2023-04-12 17:10:06 +02:00 |
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06be65745f
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Merge pull request #269 from QuantumPackage/dev-stable
Dev stable
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2023-04-11 12:59:43 +02:00 |
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eginer
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accf8c28f6
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added h_p in davidson diagonalization hS2
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2023-04-11 11:24:04 +02:00 |
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AbdAmmar
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1d4df02362
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Merge branch 'dev-stable-tc-scf' of https://github.com/QuantumPackage/qp2 into dev-stable-tc-scf
Conflicts:
src/tc_bi_ortho/tc_bi_ortho.irp.f
src/tc_bi_ortho/tc_h_eigvectors.irp.f
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2023-04-10 20:49:12 +02:00 |
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AbdAmmar
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16955745f4
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fixed conflict after TC S^2 merge
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2023-04-10 20:41:16 +02:00 |
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eginer
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367abb3d70
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S2 OK in TC
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2023-04-10 19:37:54 +02:00 |
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eginer
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fbe8c4b60f
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working on S2 for TC: davidson with S2 penalty seems to work
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2023-04-10 17:53:09 +02:00 |
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eginer
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042159a134
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added h_p in davidson diagonalization hS2
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2023-04-10 16:50:55 +02:00 |
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AbdAmmar
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d67861342a
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Merge branch 'dev-stable-tc-scf' of https://github.com/AbdAmmar/qp2 into dev-stable-tc-scf
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2023-04-10 16:17:45 +02:00 |
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AbdAmmar
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709741668e
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bug fixed in print tc integrals
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2023-04-10 16:17:40 +02:00 |
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eginer
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f4bcf66b9b
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Merge branch 'dev-stable' into dev-stable-tc-scf
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2023-04-10 16:13:04 +02:00 |
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eginer
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04715abc64
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beginning to work on s2 for TC
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2023-04-10 16:12:32 +02:00 |
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Abdallah Ammar
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2e8ced0eef
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overlap with dgemm
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2023-04-10 16:11:52 +02:00 |
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dee12a7907
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Fix call abort
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2023-04-07 08:03:31 +02:00 |
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AbdAmmar
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5aed62450e
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print tc energy: OK
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2023-04-05 15:59:38 +02:00 |
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AbdAmmar
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ad893e4df4
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TC-orthog problem: ok
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2023-04-03 14:55:02 +02:00 |
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eginer
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450a80e307
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fixed stupid problem in pt_charges
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2023-04-03 14:32:25 +02:00 |
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AbdAmmar
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8e031bfb46
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tc provide problem solved
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2023-04-01 22:06:32 +02:00 |
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eginer
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504d46f693
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added print_mos
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2023-04-01 18:41:47 +02:00 |
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AbdAmmar
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6dbacb71b0
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Merge branch 'QuantumPackage-dev-stable-tc-scf' into dev-stable-tc-scf
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2023-04-01 13:28:09 +02:00 |
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