Kevin Gasperich
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c8060d6ff9
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Merge pull request #125 from kgasperich/dev-real-kpts
Dev real kpts
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2020-08-07 19:20:06 -05:00 |
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Kevin Gasperich
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7e16ca0f78
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missing type
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2020-08-07 19:18:33 -05:00 |
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Kevin Gasperich
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9f1f8c1c93
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added comments for s2
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2020-08-07 19:12:44 -05:00 |
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Kevin Gasperich
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c290454b10
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Merge pull request #9 from QuantumPackage/features_kpts
Features kpts
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2020-08-07 19:08:22 -05:00 |
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Kevin Gasperich
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9f5a5a9246
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Merge remote-tracking branch 'origin/dev' into features_kpts
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2020-08-07 16:53:22 -05:00 |
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Kevin Gasperich
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5636fdc60d
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cleaning
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2020-08-07 16:47:36 -05:00 |
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253ec57ae0
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Revert tests in travis
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2020-08-07 19:33:02 +02:00 |
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b97a6004d3
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Update cache for travis
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2020-08-07 19:32:36 +02:00 |
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68c9340690
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Merge pull request #114 from QuantumPackage/cleaning_dft
Cleaning dft with minor bugs corrections for md_sr_pbe
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2020-08-07 16:56:49 +02:00 |
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5683fff109
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Update EZFIO
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2020-08-03 22:08:29 +02:00 |
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Kevin Gasperich
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5c821e525d
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ezfio fix
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2020-08-03 13:02:51 -05:00 |
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Kevin Gasperich
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16de379562
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fixed directory name in EZFIO tarball
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2020-08-03 12:15:53 -05:00 |
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Kevin Gasperich
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8ba67e0169
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updated ezfio
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2020-07-31 18:19:58 -05:00 |
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Kevin Gasperich
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288c91d51d
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Merge pull request #122 from kgasperich/dev-real-kpts
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2020-07-29 17:37:34 -05:00 |
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Kevin Gasperich
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5dd0a1c9bd
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fix for bytes/string conversion
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2020-07-29 17:36:28 -05:00 |
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Kevin Gasperich
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ff9760b136
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fixed wrong type
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2020-07-29 14:12:38 -05:00 |
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Kevin Gasperich
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a982101a7f
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fixed (unused?) complex lowdin coef
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2020-07-29 14:10:05 -05:00 |
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Kevin Gasperich
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bd076b62a4
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updated pyscf converter
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2020-07-29 14:07:03 -05:00 |
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Kevin Gasperich
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6512d3827f
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e_scf printing now works for kpts
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2020-07-29 14:04:16 -05:00 |
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Kevin Gasperich
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263041384e
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Merge pull request #121 from kgasperich/dev-real-kpts
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2020-07-29 12:27:23 -05:00 |
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Kevin Gasperich
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afdc1a9205
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added cleaner pyscf h5 converter
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2020-07-29 12:14:14 -05:00 |
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Kevin Gasperich
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239c581073
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pyscf converter for molecules
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2020-07-29 11:38:55 -05:00 |
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Kevin Gasperich
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3806554438
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d/f/g/h mo coef correct in pyscf converter for molecules
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2020-07-27 15:21:30 -05:00 |
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Kevin Gasperich
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418c30c2ec
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Merge pull request #120 from kgasperich/dev-real-kpts
Merge dev real kpts
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2020-07-14 19:23:01 -05:00 |
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Kevin Gasperich
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50bc4b94fc
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fixed bug in hij from fock for singles
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2020-07-14 18:00:14 -05:00 |
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25663a89cd
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Fixed print_energy
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2020-07-14 15:23:53 +02:00 |
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Kevin Gasperich
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4d9299ad7c
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testing for real kpts; not clean
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2020-07-13 18:24:37 -05:00 |
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Kevin Gasperich
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75dbda613a
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cleaner k-point orbital indexing
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2020-07-13 10:52:09 -05:00 |
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Kevin Gasperich
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660db8abfd
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real davidson guess for complex
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2020-07-10 14:08:30 -05:00 |
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Kevin Gasperich
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c8f7f7b037
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complex print_hamiltonian
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2020-07-10 14:07:53 -05:00 |
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Kevin Gasperich
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46fcc0116f
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complex diagonalize_h
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2020-07-10 14:07:30 -05:00 |
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Kevin Gasperich
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4349e13c93
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minor change in handling of calls to diagonalize_ci
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2020-07-10 14:06:39 -05:00 |
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Kevin Gasperich
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45b65508d1
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Merge pull request #118 from kgasperich/dev-kpts
merge dev
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2020-07-07 15:26:21 -05:00 |
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Kevin Gasperich
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14c6eaeb74
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fix kpt range and remove printing in cisd
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2020-07-06 16:10:44 -05:00 |
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Kevin Gasperich
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2e2c403b16
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starting cisd complex
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2020-07-02 15:02:22 -05:00 |
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Kevin Gasperich
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9e0e696e69
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cis kpts fix
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2020-07-02 12:12:29 -05:00 |
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Kevin Gasperich
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f71086571b
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CIS kpts
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2020-07-02 10:48:20 -05:00 |
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Kevin Gasperich
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5d0a54d30b
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separate CIS for kpts
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2020-07-02 10:46:52 -05:00 |
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Kevin Gasperich
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d2dc64c422
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complex cis and cisd
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2020-07-01 13:20:35 -05:00 |
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Kevin Gasperich
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10bcd38c45
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complex print_energy
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2020-07-01 13:07:09 -05:00 |
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Kevin Gasperich
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6a4659bc10
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placeholder to prevent warning about out values not assigned
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2020-07-01 13:06:24 -05:00 |
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Emmanuel Giner
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2a4497d067
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added all the angular integration grid
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2020-06-27 13:31:29 +02:00 |
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Kevin Gasperich
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cffb5cd7f6
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set default nuclei/is_complex in converter
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2020-06-24 16:00:37 -05:00 |
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Kevin Gasperich
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9242555008
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conditional in selection for mo_num_per_kpt
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2020-06-23 16:44:20 -05:00 |
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Kevin Gasperich
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008fc4be2b
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fixed byte vs str handling in converter
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2020-06-23 13:09:26 -05:00 |
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Kevin Gasperich
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1b298d083d
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added lin_dep_cutoff in complex calls
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2020-06-23 11:11:36 -05:00 |
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Kevin Gasperich
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83ecf1ee2e
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modifications for kpts
{ao,mo}_num_per_kpt were being set as floats in python
now imported explicitly as ints
no default (could maybe fix with // ?)
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2020-06-22 10:51:33 -05:00 |
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Kevin Gasperich
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7ae3ab4379
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cleaning after dev merge
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2020-06-17 13:16:00 -05:00 |
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Emmanuel Giner
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28605c76b9
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added all possible angular grid points as possible choices
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2020-06-17 13:00:09 +02:00 |
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470addca02
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Merge pull request #117 from amandadumi/molden_fix
Changing molden 'Atoms' label to match coordinate units
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2020-06-16 18:00:02 +02:00 |
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