Kevin Gasperich
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a25c4f040a
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ezfio madelung const
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2023-09-15 15:54:15 -05:00 |
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Kevin Gasperich
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91a040fa81
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keep madelung const separate from enuc in converter
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2023-09-15 15:52:15 -05:00 |
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Kevin Gasperich
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cae2908604
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updated converter for latest pyscf version; added madelung const
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2023-09-15 15:08:38 -05:00 |
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Kevin Gasperich
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6e88e6237a
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allow separate 1e contributions
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2022-12-06 11:54:22 -05:00 |
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Kevin Gasperich
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ce4a8e7ec3
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cis for kpts
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2022-12-01 17:09:43 -06:00 |
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Kevin Gasperich
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56fe012b25
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fixed spin shift problem for complex
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2022-11-15 14:55:42 -06:00 |
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Kevin Gasperich
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df0a876e16
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fixed missing level of indirection for kpt nchol
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2022-10-21 15:46:40 -05:00 |
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Kevin Gasperich
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54ce1c24f5
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Merge pull request #19 from kgasperich/cd-pbc-conv-patch
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2022-10-06 12:25:16 -05:00 |
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Kevin Gasperich
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199d5398f4
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cleanup
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2022-10-06 12:23:59 -05:00 |
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Kevin Gasperich
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914ef54417
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idx perm fix
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2022-10-05 15:54:29 -05:00 |
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Kevin Gasperich
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7486367048
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change to mulliken ordering when dumping ao ints
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2022-09-28 11:21:01 -05:00 |
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Kevin Gasperich
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4b4235d161
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separate jk terms for debugging
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2022-09-28 10:54:01 -05:00 |
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Kevin Gasperich
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807a781276
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cd fix
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2022-09-27 13:49:49 -05:00 |
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Kevin Gasperich
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fe9ddc4d98
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debugging cd ints
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2022-09-21 15:47:51 -05:00 |
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Kevin Gasperich
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2371798bdc
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debugging cd block gemm
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2022-09-15 15:34:26 -05:00 |
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Kevin Gasperich
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0335f08082
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cholesky converter fixes
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2022-08-24 16:39:42 -05:00 |
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Kevin Gasperich
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1a9a6b240d
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working on pw integral converter
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2022-08-24 14:19:55 -05:00 |
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Kevin Gasperich
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7b3b10e143
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working on rmg converter
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2022-06-29 13:20:22 -05:00 |
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Kevin Gasperich
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272f7fdc30
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updated cd irp
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2022-06-29 13:19:29 -05:00 |
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Kevin Gasperich
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469df719e7
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Merge pull request #17 from kgasperich/dev-pbc-config
Dev pbc config
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2022-06-27 14:27:56 -05:00 |
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Kevin Gasperich
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a47c396bae
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added python external folder
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2022-06-23 11:06:09 -05:00 |
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Kevin Gasperich
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30962a0c57
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updated configure
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2022-06-22 18:14:20 -05:00 |
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Kevin Gasperich
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2ba43e6b6c
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updated bin
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2022-06-22 18:09:17 -05:00 |
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Kevin Gasperich
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cf097f11a9
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updated config
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2022-06-22 17:56:30 -05:00 |
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Kevin Gasperich
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f52640d7ce
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updated etc
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2022-06-22 17:27:59 -05:00 |
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Kevin Gasperich
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c714fdc5f3
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update scripts
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2022-06-22 17:17:12 -05:00 |
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Kevin Gasperich
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61f205c192
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add submodules
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2022-06-22 16:26:32 -05:00 |
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Kevin Gasperich
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555c9ec2cc
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updating config/install
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2022-06-22 16:22:46 -05:00 |
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amandadumi
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07c773b813
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add kpt_sparse_map
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2022-06-22 14:13:41 -05:00 |
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Shiv Upadhyay
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0911a1c4de
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Remove loop
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2022-06-22 14:13:41 -05:00 |
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Shiv Upadhyay
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99ce2d7418
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Set unique kpt num based on number of Ls availible in hdf5 file
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2022-06-22 14:13:41 -05:00 |
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amandadumi
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9d9cb32fd6
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minusk and qktok2 parse
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2022-06-22 14:13:41 -05:00 |
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amandadumi
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e63c95c9ed
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adding mo 2e ints
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2022-06-22 14:13:41 -05:00 |
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Shiv Upadhyay
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4893703e9c
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Reordering indicies AO chol integrals
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2022-06-22 14:13:41 -05:00 |
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Shiv Upadhyay
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3f924903ab
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Start ao chol ints
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2022-06-22 14:13:41 -05:00 |
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amandadumi
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3a7e30af73
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adding chol_num info and function framework
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2022-06-22 14:13:41 -05:00 |
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amandadumi
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618df9eed5
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starting separate function with dummy atom
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2022-06-22 14:13:41 -05:00 |
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Kevin Gasperich
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57525c49e8
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Merge branch 'QuantumPackage:dev-pbc' into dev-pbc
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2022-05-06 16:23:46 -05:00 |
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Kevin Gasperich
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344137bbf5
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save kpts
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2022-05-06 16:22:34 -05:00 |
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Kevin Gasperich
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1123b0febe
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Merge branch 'QuantumPackage:dev-pbc' into dev-pbc
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2022-05-06 16:12:05 -05:00 |
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Kevin Gasperich
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1a570c19f5
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cleanup
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2022-04-15 17:07:41 -05:00 |
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Kevin Gasperich
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38eb879ca0
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gzip df ao ints by chunk
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2022-04-15 17:07:41 -05:00 |
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Kevin Gasperich
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9ccd793638
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cleanup
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2022-04-15 17:06:09 -05:00 |
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Kevin Gasperich
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cc09275726
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gzip df ao ints by chunk
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2022-04-15 16:48:32 -05:00 |
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Kevin Gasperich
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2536f41126
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Merge branch 'QuantumPackage:dev-pbc' into dev-pbc
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2022-04-15 16:39:28 -05:00 |
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Kevin Gasperich
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b92a23a853
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use np array directly instead of converting to list
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2022-04-14 19:02:48 -05:00 |
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Kevin Gasperich
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7ce27f6ce8
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fixed typo
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2022-03-09 16:31:13 -06:00 |
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Kevin Gasperich
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682c5f54a3
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update comment
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2022-03-09 15:03:37 -06:00 |
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Kevin Gasperich
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11b3dee6d0
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initial implementation of MO map fill from cd
needs testing (verify indexing/conj.transp.)
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2022-03-09 14:48:09 -06:00 |
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Kevin Gasperich
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30483cf0fa
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cd ao mo transform
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2022-03-09 14:30:36 -06:00 |
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