changeset 20:a66c193fafdb draft default tip

"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 5536c9fbb2f680a5f296db81362099e5a68e0587"
author chemteam
date Tue, 22 Mar 2022 17:40:17 +0000
parents 1a5991ec7ce1
children
files test-data/outp.tabular test-data/outp.xvg
diffstat 2 files changed, 17 insertions(+), 17 deletions(-) [+]
line wrap: on
line diff
--- a/test-data/outp.tabular	Mon Mar 14 10:37:51 2022 +0000
+++ b/test-data/outp.tabular	Tue Mar 22 17:40:17 2022 +0000
@@ -1,11 +1,11 @@
-0.000000	-875.856201	-565.607910	-561.483948
-0.100000	-937.817383	-652.096558	-563.097961
-0.200000	-1076.080811	-764.079712	-564.585632
-0.300000	-1128.099854	-869.548645	-563.387207
-0.400000	-1194.588623	-941.101868	-563.371216
-0.500000	-1229.046509	-942.665039	-564.364685
-0.600000	-1304.865845	-1042.604736	-565.530396
-0.700000	-1355.996216	-1110.028687	-566.059509
-0.800000	-1339.003906	-1115.218750	-566.635681
-0.900000	-1310.706909	-1073.441406	-566.569702
-1.000000	-1306.671997	-1089.731323	-566.253174
+0.000000	615.943726	310.248291	-565.607910
+0.100000	546.932983	285.720825	-652.096558
+0.200000	455.540436	312.001129	-764.079712
+0.300000	399.011078	258.551208	-869.548645
+0.400000	375.411926	253.486740	-941.101868
+0.500000	341.939514	286.381439	-942.665039
+0.600000	311.339386	262.261047	-1042.604736
+0.700000	267.376160	245.967499	-1110.028687
+0.800000	281.326874	223.785217	-1115.218750
+0.900000	272.021881	237.265472	-1073.441406
+1.000000	304.201172	216.940704	-1089.731323
--- a/test-data/outp.xvg	Mon Mar 14 10:37:51 2022 +0000
+++ b/test-data/outp.xvg	Tue Mar 22 17:40:17 2022 +0000
@@ -1,15 +1,15 @@
-# This file was created Mon Jun  7 09:13:14 2021
+# This file was created Mon Mar 21 18:17:18 2022
 # Created by:
-#                 :-) GROMACS - gmx energy, 2021.1-MODIFIED (-:
+#                 :-) GROMACS - gmx energy, 2022-conda_forge (-:
 # 
-# Executable:   /home/runner/miniconda3/envs/__gromacs@2021.1/bin.AVX2_256/gmx
-# Data prefix:  /home/runner/miniconda3/envs/__gromacs@2021.1
-# Working dir:  /tmp/tmpc3_9dc8m/job_working_directory/000/13/working
+# Executable:   /home/simon/miniconda3/envs/__gromacs@2022/bin.AVX2_256/gmx
+# Data prefix:  /home/simon/miniconda3/envs/__gromacs@2022
+# Working dir:  /tmp/tmpt1cctsw0/job_working_directory/000/2/working
 # Command line:
 #   gmx energy -f ./edr_input.edr -o ./energy.xvg
 # gmx energy is part of G R O M A C S:
 #
-# Glycine aRginine prOline Methionine Alanine Cystine Serine
+# Green Red Orange Magenta Azure Cyan Skyblue
 #
 @    title "GROMACS Energies"
 @    xaxis  label "Time (ps)"