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view test-data/config-all.yaml @ 4:84fe9136c8c8 draft default tip
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_yaml_config commit 389608650050596b28bc0c055de9f98c513a6f65
author | muon-spectroscopy-computational-project |
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date | Fri, 26 Jul 2024 12:58:09 +0000 |
parents | 2d9b2ffec9d5 |
children |
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poisson_r: 0.8 name: struct charged: true geom_steps: 30 vdw_scale: 0.5 calculator: all geom_force_tol: 0.05 out_folder: muon-airss-out supercell: 1 k_points_grid: [1,1,1] max_scc_steps: 200 uep_gw_factor: 5.0 castep_command: castep.serial mu_symbol: H:mu dftb_set: 3ob-3-1 dftb_optionals: [] dftb_pbc: true clustering_method: hier clustering_hier_t: 0.3