Mercurial > repos > muon-spectroscopy-computational-project > pm_nq
comparison test-data/tree_dftb.txt @ 0:16ef6bc73b17 draft
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_nq commit 4f06b404d8b7fb83995f3052faa7e2ec7811f507
| author | muon-spectroscopy-computational-project |
|---|---|
| date | Fri, 03 Feb 2023 15:39:49 +0000 |
| parents | |
| children |
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| -1:000000000000 | 0:16ef6bc73b17 |
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| 1 geo_end.gen | |
| 2 params.yaml | |
| 3 ethyleneMu_opt.phonons.pkl | |
| 4 ethyleneMu_opt.xyz | |
| 5 ethyleneMu_opt_displaced | |
| 6 ethyleneMu_opt_displaced/.collection | |
| 7 ethyleneMu_opt_displaced/ethyleneMu_opt_displaced_0 | |
| 8 ethyleneMu_opt_displaced/ethyleneMu_opt_displaced_0/geo_end.gen | |
| 9 ethyleneMu_opt_displaced/ethyleneMu_opt_displaced_0/dftb_in.hsd | |
| 10 ethyleneMu_opt_displaced/ethyleneMu_opt_displaced_1 | |
| 11 ethyleneMu_opt_displaced/ethyleneMu_opt_displaced_1/geo_end.gen | |
| 12 ethyleneMu_opt_displaced/ethyleneMu_opt_displaced_1/dftb_in.hsd | |
| 13 ethyleneMu_opt_displaced/ethyleneMu_opt_displaced_10 | |
| 14 ethyleneMu_opt_displaced/ethyleneMu_opt_displaced_10/geo_end.gen | |
| 15 ethyleneMu_opt_displaced/ethyleneMu_opt_displaced_10/dftb_in.hsd | |
| 16 ethyleneMu_opt_displaced/ethyleneMu_opt_displaced_11 | |
| 17 ethyleneMu_opt_displaced/ethyleneMu_opt_displaced_11/geo_end.gen | |
| 18 ethyleneMu_opt_displaced/ethyleneMu_opt_displaced_11/dftb_in.hsd | |
| 19 ethyleneMu_opt_displaced/ethyleneMu_opt_displaced_12 | |
| 20 ethyleneMu_opt_displaced/ethyleneMu_opt_displaced_12/geo_end.gen | |
| 21 ethyleneMu_opt_displaced/ethyleneMu_opt_displaced_12/dftb_in.hsd | |
| 22 ethyleneMu_opt_displaced/ethyleneMu_opt_displaced_13 | |
| 23 ethyleneMu_opt_displaced/ethyleneMu_opt_displaced_13/geo_end.gen | |
| 24 ethyleneMu_opt_displaced/ethyleneMu_opt_displaced_13/dftb_in.hsd | |
| 25 ethyleneMu_opt_displaced/ethyleneMu_opt_displaced_14 | |
| 26 ethyleneMu_opt_displaced/ethyleneMu_opt_displaced_14/geo_end.gen | |
| 27 ethyleneMu_opt_displaced/ethyleneMu_opt_displaced_14/dftb_in.hsd | |
| 28 ethyleneMu_opt_displaced/ethyleneMu_opt_displaced_15 | |
| 29 ethyleneMu_opt_displaced/ethyleneMu_opt_displaced_15/geo_end.gen | |
| 30 ethyleneMu_opt_displaced/ethyleneMu_opt_displaced_15/dftb_in.hsd | |
| 31 ethyleneMu_opt_displaced/ethyleneMu_opt_displaced_16 | |
| 32 ethyleneMu_opt_displaced/ethyleneMu_opt_displaced_16/geo_end.gen | |
| 33 ethyleneMu_opt_displaced/ethyleneMu_opt_displaced_16/dftb_in.hsd | |
| 34 ethyleneMu_opt_displaced/ethyleneMu_opt_displaced_17 | |
| 35 ethyleneMu_opt_displaced/ethyleneMu_opt_displaced_17/geo_end.gen | |
| 36 ethyleneMu_opt_displaced/ethyleneMu_opt_displaced_17/dftb_in.hsd | |
| 37 ethyleneMu_opt_displaced/ethyleneMu_opt_displaced_18 | |
| 38 ethyleneMu_opt_displaced/ethyleneMu_opt_displaced_18/geo_end.gen | |
| 39 ethyleneMu_opt_displaced/ethyleneMu_opt_displaced_18/dftb_in.hsd | |
| 40 ethyleneMu_opt_displaced/ethyleneMu_opt_displaced_19 | |
| 41 ethyleneMu_opt_displaced/ethyleneMu_opt_displaced_19/geo_end.gen | |
| 42 ethyleneMu_opt_displaced/ethyleneMu_opt_displaced_19/dftb_in.hsd | |
| 43 ethyleneMu_opt_displaced/ethyleneMu_opt_displaced_2 | |
| 44 ethyleneMu_opt_displaced/ethyleneMu_opt_displaced_2/geo_end.gen | |
| 45 ethyleneMu_opt_displaced/ethyleneMu_opt_displaced_2/dftb_in.hsd | |
| 46 ethyleneMu_opt_displaced/ethyleneMu_opt_displaced_3 | |
| 47 ethyleneMu_opt_displaced/ethyleneMu_opt_displaced_3/geo_end.gen | |
| 48 ethyleneMu_opt_displaced/ethyleneMu_opt_displaced_3/dftb_in.hsd | |
| 49 ethyleneMu_opt_displaced/ethyleneMu_opt_displaced_4 | |
| 50 ethyleneMu_opt_displaced/ethyleneMu_opt_displaced_4/geo_end.gen | |
| 51 ethyleneMu_opt_displaced/ethyleneMu_opt_displaced_4/dftb_in.hsd | |
| 52 ethyleneMu_opt_displaced/ethyleneMu_opt_displaced_5 | |
| 53 ethyleneMu_opt_displaced/ethyleneMu_opt_displaced_5/geo_end.gen | |
| 54 ethyleneMu_opt_displaced/ethyleneMu_opt_displaced_5/dftb_in.hsd | |
| 55 ethyleneMu_opt_displaced/ethyleneMu_opt_displaced_6 | |
| 56 ethyleneMu_opt_displaced/ethyleneMu_opt_displaced_6/geo_end.gen | |
| 57 ethyleneMu_opt_displaced/ethyleneMu_opt_displaced_6/dftb_in.hsd | |
| 58 ethyleneMu_opt_displaced/ethyleneMu_opt_displaced_7 | |
| 59 ethyleneMu_opt_displaced/ethyleneMu_opt_displaced_7/geo_end.gen | |
| 60 ethyleneMu_opt_displaced/ethyleneMu_opt_displaced_7/dftb_in.hsd | |
| 61 ethyleneMu_opt_displaced/ethyleneMu_opt_displaced_8 | |
| 62 ethyleneMu_opt_displaced/ethyleneMu_opt_displaced_8/geo_end.gen | |
| 63 ethyleneMu_opt_displaced/ethyleneMu_opt_displaced_8/dftb_in.hsd | |
| 64 ethyleneMu_opt_displaced/ethyleneMu_opt_displaced_9 | |
| 65 ethyleneMu_opt_displaced/ethyleneMu_opt_displaced_9/geo_end.gen | |
| 66 ethyleneMu_opt_displaced/ethyleneMu_opt_displaced_9/dftb_in.hsd |