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diff 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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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/configcastep_t_with_script_file.yaml	Fri Feb 03 15:39:39 2023 +0000
@@ -0,0 +1,15 @@
+poisson_r: 1.18
+name: Si
+charged: true
+geom_steps: 300
+vdw_scale: 0.25
+calculator: castep
+geom_force_tol: 0.05
+clustering_method: hier
+clustering_hier_t: 0.2
+out_folder: Si-out
+castep_command: castep.serial
+castep_param: test.param
+mu_symbol: H:mu
+random_seed: 7357
+script_file: s u b m i t.sh
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