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comparison test-data/configcastep_t_with_script_file.yaml @ 2:8e5dbded3070 draft default tip

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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_muairss_write commit 4f06b404d8b7fb83995f3052faa7e2ec7811f507
author muon-spectroscopy-computational-project
date Fri, 03 Feb 2023 15:39:39 +0000
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1:150301c057b0 2:8e5dbded3070
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 out_folder: Si-out
11 castep_command: castep.serial
12 castep_param: test.param
13 mu_symbol: H:mu
14 random_seed: 7357
15 script_file: s u b m i t.sh