Mercurial > repos > muon-spectroscopy-computational-project > pm_yaml_config

diff test-data/config-dftb.yaml @ 2:2d9b2ffec9d5 draft

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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_yaml_config commit 4f06b404d8b7fb83995f3052faa7e2ec7811f507
author muon-spectroscopy-computational-project
date Fri, 03 Feb 2023 15:40:12 +0000
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/config-dftb.yaml	Fri Feb 03 15:40:12 2023 +0000
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+poisson_r: 0.8
+name: struct
+charged: true
+geom_steps: 30
+vdw_scale: 0.5
+calculator: dftb+
+geom_force_tol: 0.05
+out_folder: muon-airss-out
+supercell: 1
+k_points_grid: [1,1,1]
+max_scc_steps: 200
+dftb_set: 3ob-3-1
+dftb_optionals: []
+dftb_pbc: true
+clustering_method: hier
+clustering_hier_t: 0.3