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

diff test-data/config.yaml @ 0:ed74ddbf1e80 draft

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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_yaml_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
author muon-spectroscopy-computational-project
date Thu, 25 Aug 2022 16:20:33 +0000
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/config.yaml	Thu Aug 25 16:20:33 2022 +0000
@@ -0,0 +1,15 @@
+poisson_r: 0.8
+name: Si
+charged: true
+geom_steps: 300
+vdw_scale: 0.5
+calculator: uep
+geom_force_tol: 0.05
+out_folder: Si-out
+supercell: 1
+k_points_grid: [1,1,1]
+max_scc_steps: 200
+uep_gw_factor: 0.4
+uep_chden: test.den_fmt
+clustering_method: hier
+clustering_hier_t: 0.2