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comparison test-data/configcastep_t_no_out_folder_no_castep_param.yaml @ 0:0679aeb7cefc draft

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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_muairss_write commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
author muon-spectroscopy-computational-project
date Thu, 25 Aug 2022 16:19:08 +0000
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1 poisson_r: 1.18
2 name: Si
3 charged: true
4 geom_steps: 300
5 vdw_scale: 0.25
6 calculator: castep
7 geom_force_tol: 0.05
8 clustering_method: hier
9 clustering_hier_t: 0.2
10 castep_command: castep.serial
11 mu_symbol: H:mu
12 random_seed: 7357