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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Kevin Gasperich
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7b62b1be2e
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Merge pull request #8 from kgasperich/dev
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2020-06-16 10:40:17 -05:00 |
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Kevin Gasperich
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464a6d70c4
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resolved dev kpts merge
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2020-06-16 10:38:27 -05:00 |
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amandadumi
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dc0d668f38
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changing molden 'Atoms' label to match coordinate units
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2020-06-16 10:57:24 -04:00 |
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Kevin Gasperich
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97b20c71c9
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Merge pull request #6 from QuantumPackage/dev
Dev
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2020-06-15 14:58:38 -05:00 |
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ebf49ce789
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Fixed bug in deterministic PT2 for buffer size
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2020-06-13 00:05:11 +02:00 |
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b4bbd01574
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Fixed determinstic PT2
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2020-06-12 23:45:23 +02:00 |
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Kevin Gasperich
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c94ec826cc
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fixed transformation (#116)
smaller three to four index transformation
* minor fix
* fixed integral transformation; added complex fcidump; fixed kpts bitmasks
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2020-06-11 13:48:55 -05:00 |
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Kevin Gasperich
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d3286b7e49
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remove green from base (untested)
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2020-06-11 13:45:24 -05:00 |
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Kevin Gasperich
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35773160b0
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Merge pull request #4 from kgasperich/features_green
fixed transformation
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2020-06-11 13:42:50 -05:00 |
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Kevin Gasperich
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0899ab1bc6
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Merge branch 'features_kpts' into features_green
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2020-06-11 13:37:31 -05:00 |
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Kevin Gasperich
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335386fa78
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fixed integral transformation; added complex fcidump; fixed kpts bitmasks
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2020-06-11 13:32:24 -05:00 |
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Emmanuel Giner
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0850fa6f72
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fixed bug in g0_UEG_mu_inf, src/dft_utils_func/on_top_from_ueg.irp.f
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2020-06-08 15:17:53 +02:00 |
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Emmanuel Giner
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4244e0b27e
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removed FPE in g0_UEG_mu_inf, src/dft_utils_func/on_top_from_ueg.irp.f
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2020-06-08 14:52:23 +02:00 |
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Emmanuel Giner
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f35faaba9c
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fixed the ao effective potential in DFT
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2020-06-08 14:47:19 +02:00 |
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Emmanuel Giner
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3987b9794d
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removed a lot of floating point exceptions in DFT
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2020-06-08 12:52:08 +02:00 |
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Emmanuel Giner
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ff15a50895
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removed a floating point exception in routines_exc_sr_lda.irp.f
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2020-06-08 12:24:35 +02:00 |
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Emmanuel Giner
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408257dbfd
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removed a floating point exception in routines_exc_sr_lda.irp.f
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2020-06-08 12:00:25 +02:00 |
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Emmanuel Giner
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7648010331
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fixed another floating point exception in aos_in_r.irp.f
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2020-06-08 11:55:44 +02:00 |
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Emmanuel Giner
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47528188b5
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fixed floating point exception in AOs
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2020-06-08 11:50:41 +02:00 |
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Emmanuel Giner
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48b0952b55
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removed floating points exceptions in DFT
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2020-06-06 18:07:26 +02:00 |
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Emmanuel Giner
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125294a05a
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Merge pull request #112 from QuantumPackage/dev
Dev
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2020-06-06 17:30:40 +02:00 |
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652486336e
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Added ZaPa-NR basis sets
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2020-06-05 17:04:01 +02:00 |
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ae01d339df
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Moved lin_dep_cutoff
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2020-06-04 18:42:44 +02:00 |
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Kevin Gasperich
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fee0ae8680
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better mo transformation
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2020-06-04 10:36:55 -05:00 |
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Kevin Gasperich
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1c14b837c2
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int type
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2020-06-04 10:36:55 -05:00 |
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Kevin Gasperich
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fc8abcbf0a
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minor fix
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2020-06-04 10:36:55 -05:00 |
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Kevin Gasperich
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227c139895
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smaller three to four index transformation
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2020-06-04 10:36:55 -05:00 |
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Kevin Gasperich
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0fd6eb3897
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updated green for qp2
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2020-06-03 16:13:16 -05:00 |
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Kevin Gasperich
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ca02099f86
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Merge pull request #111 from kgasperich/features_kpts
Features kpts
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2020-06-02 18:18:35 -05:00 |
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Kevin Gasperich
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0524741d09
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better mo transformation
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2020-06-02 18:17:15 -05:00 |
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Kevin Gasperich
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095d5cf252
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int type
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2020-06-02 18:16:36 -05:00 |
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Kevin Gasperich
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9beef1669e
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minor fix
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2020-06-02 16:10:16 -05:00 |
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Kevin Gasperich
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611f7d602d
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smaller three to four index transformation
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2020-06-02 13:36:00 -05:00 |
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Kevin Gasperich
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25d0cbaa75
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complex to double in ezfio
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2020-06-02 11:59:14 -05:00 |
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Kevin Gasperich
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1daadf2dcf
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added gf module; initial commit
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2020-06-02 11:55:33 -05:00 |
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Kevin Gasperich
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ac4a83aaea
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Merge pull request #2 from QuantumPackage/features_kpts
Features kpts
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2020-05-29 10:41:13 -05:00 |
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Kevin Gasperich
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bf3c4e5389
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Merge branch 'features_kpts' into features_kpts
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2020-05-29 10:22:27 -05:00 |
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Kevin Gasperich
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bc044948b3
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Merge pull request #106 from QuantumPackage/kgasperich-patch-1
add default kpt_num
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2020-05-29 10:19:45 -05:00 |
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Kevin Gasperich
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20eb52b2b0
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cleanup and add FREE mo_integrals_map_2
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2020-05-28 17:57:34 -05:00 |
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8fdd44c6f0
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2020-05-29 00:11:16 +02:00 |
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2208d58c58
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Read only the n first atoms in xyz
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2020-05-29 00:11:10 +02:00 |
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