| Previous changeset 19:1a5991ec7ce1 (2022-03-14) Next changeset 21:ea2287ee360b (2022-07-12) |
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Commit message:
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 5536c9fbb2f680a5f296db81362099e5a68e0587" |
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modified:
test-data/outp.tabular test-data/outp.xvg |
| b |
| diff -r 1a5991ec7ce1 -r a66c193fafdb test-data/outp.tabular --- 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 |
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| @@ -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 |
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| diff -r 1a5991ec7ce1 -r a66c193fafdb test-data/outp.xvg --- 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 |
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| @@ -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)" |