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

diff test-data/configdftb_t.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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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/configdftb_t.yaml	Thu Aug 25 16:19:08 2022 +0000
@@ -0,0 +1,13 @@
+poisson_r: 1.18
+name: Si
+charged: true
+geom_steps: 300
+vdw_scale: 0.25
+calculator: dftb+
+geom_force_tol: 0.05
+clustering_method: hier
+clustering_hier_t: 0.2
+out_folder: Si-out
+dftb_set: 3ob-3-1
+dftb_pbc: true
+random_seed: 7357