 Anthony Scemama
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6be30d297b
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Fixed SCF tests
continuous-integration/drone/push Build is failing
Details
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2023-02-03 11:35:59 +01:00 |
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Anthony Scemama
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9de4740da3
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Restored bats 1.7
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2023-02-03 11:25:22 +01:00 |
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Anthony Scemama
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a8ab439a92
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Update configure
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2023-02-03 10:45:40 +01:00 |
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Anthony Scemama
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1273c19897
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Merge pull request #240 from Ydrnan/qp2_add
continuous-integration/drone/push Build is failing
Details
fix segfault restore_symmetry if all elem > thresh
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2023-02-03 02:01:38 +01:00 |
 Yann Damour
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ce236f4d24
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fix segfault restore_symmetry if all elem > thresh
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2023-02-02 20:43:16 +01:00 |
eginer
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6d5d8701c8
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changed n_states in psi_r_l_prov.irp.f
continuous-integration/drone/push Build is failing
Details
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2023-02-02 17:13:53 +01:00 |
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eginer
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9818090948
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modified the default value for test_cycle_tc to True
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2023-02-02 16:43:29 +01:00 |
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eginer
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a9fa81a90c
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merge with qp2-dependencies
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2023-02-02 16:35:36 +01:00 |
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Emmanuel Giner
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4cdd1b57ef
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Merge pull request #6 from QuantumPackage/dev
Changes Manus
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2023-02-02 16:32:24 +01:00 |
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eginer
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0b9513fb5b
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added the new lightning fast H_tc|Psi>
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2023-02-02 16:31:02 +01:00 |
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Anthony Scemama
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d3f741baca
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Changes Manus
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2023-02-02 14:52:21 +01:00 |
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Emmanuel Giner
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38575bcc41
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Merge pull request #5 from QuantumPackage/dev
Dev
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2023-02-02 14:37:04 +01:00 |
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Anthony Scemama
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f4de97a71d
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2023-02-02 14:19:37 +01:00 |
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Anthony Scemama
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e0dc64fedb
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Merge pull request #239 from eginer/dev
Dev
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2023-02-02 14:19:02 +01:00 |
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Anthony Scemama
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e58c42ebdb
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Merge branch 'dev' of https://github.com/eginer/qp2 into dev
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2023-02-02 11:06:15 +01:00 |
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Anthony Scemama
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8a52b46b48
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Comments in Davidson
continuous-integration/drone/push Build is failing
Details
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2023-02-01 13:58:05 +01:00 |
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eginer
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a14fa6e5f2
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PT2 TC works
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2023-02-01 13:39:51 +01:00 |
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Anthony Scemama
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030dc9acf6
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Merge branch 'dev' of https://github.com/QuantumPackage/qp2 into dev
continuous-integration/drone/push Build is failing
Details
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2023-01-31 16:24:00 +01:00 |
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Anthony Scemama
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ef2a4bfa2f
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Fix ao_prim_num_max
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2023-01-31 16:20:50 +01:00 |
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Anthony Scemama
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b26aa6280a
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Revert CISD guess
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2023-01-31 15:20:39 +01:00 |
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Yann Damour
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70562d6336
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cisd(q) only if n_elec >= 4
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2023-01-31 14:59:10 +01:00 |
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Yann Damour
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a7ec66026f
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provder for Ha to eV
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2023-01-31 14:59:02 +01:00 |
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Yann Damour
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f4b5cf7abf
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update au to eV
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2023-01-31 14:57:34 +01:00 |
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Anthony Scemama
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1d4ec1ce93
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Update guess in CISD (see f093592124)
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2023-01-31 14:51:53 +01:00 |
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Anthony Scemama
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c1188c05ce
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Added ARM config file
continuous-integration/drone/push Build is failing
Details
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2023-01-31 11:30:45 +01:00 |
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Anthony Scemama
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0fbd66d3ec
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Fix missing argument in on_hrmt_diag_split_degen_s_inv_half
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2023-01-31 11:22:51 +01:00 |
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eginer
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81e2d38431
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it does not work that well
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2023-01-31 09:52:23 +01:00 |
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Anthony Scemama
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b817f87fd4
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Fixes for ARM
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2023-01-31 08:42:39 +01:00 |
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eginer
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33a6b33a76
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now new version is default, but added the possibility to compute the pt2 the old way and to check the new version
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2023-01-30 18:40:49 +01:00 |
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eginer
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57a2ea1f67
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all functions seem to work for TC
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2023-01-30 18:21:00 +01:00 |
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eginer
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0da7756964
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routines to get d1/d2/d0 work in the multi dets case for Be
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2023-01-30 17:16:25 +01:00 |
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eginer
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b0d49f6351
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work in progress for get_d2_good
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2023-01-30 16:32:36 +01:00 |
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Anthony Scemama
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9ebbdbf49f
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Merge pull request #238 from eginer/dev
continuous-integration/drone/push Build is failing
Details
Bug correction !!
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2023-01-30 08:54:43 +01:00 |
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eginer
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44ac34bc03
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renamed get_d_cmplx.irp.f to get_d0_good.irp.f
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2023-01-29 18:02:44 +01:00 |
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eginer
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db811bd8d5
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redoing the get_d routines from complex templates: get_d0 works for single det
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2023-01-29 18:02:01 +01:00 |
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eginer
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55750974cd
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rm src/ao_one_e_ints/point_charges.irp.f
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2023-01-27 18:15:32 +01:00 |
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Emmanuel Giner
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a6411cb42a
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Merge pull request #4 from QuantumPackage/dev
Test merge dev
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2023-01-27 18:14:08 +01:00 |
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eginer
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18d186228d
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corrected cipsi_tc_bi_ortho/selection.irp.f with build_fock_tmp_tc
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2023-01-27 18:04:22 +01:00 |
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eginer
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1240b324ce
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corrected big bug introduced before in determinants/fock_diag.irp.f
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2023-01-27 18:01:57 +01:00 |
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Anthony Scemama
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7a92c7aedd
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Merge branch 'eginer-dev' into dev
continuous-integration/drone/push Build is failing
Details
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2023-01-26 14:06:19 +01:00 |
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Anthony Scemama
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045f527676
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Merge branch 'dev' of github.com:eginer/qp2 into eginer-dev
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2023-01-26 14:06:02 +01:00 |
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Anthony Scemama
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95b546f039
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2023-01-26 14:01:11 +01:00 |
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Anthony Scemama
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31e98690d6
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Merge branch 'master' into dev
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2023-01-26 12:46:08 +01:00 |
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Anthony Scemama
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da344f6bcd
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Fix documentation
continuous-integration/drone/push Build is passing
Details
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2023-01-26 12:46:01 +01:00 |
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eginer
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c0f60753c2
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moved the point charges definition in nuclei and added the interaction between the charges and nuclei
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2023-01-26 11:29:36 +01:00 |
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eginer
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af60a02919
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it works with same left and right coefficients for 2 dets in WF
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2023-01-24 13:49:04 +01:00 |
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Anthony Scemama
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428828524f
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Merge pull request #236 from Ydrnan/qp2_add
continuous-integration/drone/push Build is failing
Details
fix warning
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2023-01-23 19:11:17 +01:00 |
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Yann Damour
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e1e9ae0941
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fix warning
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2023-01-23 19:04:33 +01:00 |
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Anthony Scemama
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600ef80784
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Merge pull request #235 from eginer/dev
continuous-integration/drone/push Build is failing
Details
Optimisation HTC matrix elements
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2023-01-23 16:21:37 +01:00 |
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eginer
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1e1db71df6
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merge
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2023-01-22 17:01:43 +01:00 |