test gmx_sim 2022+galaxy0

[jennaj]

toolshed.g2.bx.psu.edu/repos/chemteam/gmx_sim/gmx_sim/2022+galaxy0

[jennaj]

/run-tool-test tool_id=toolshed.g2.bx.psu.edu/repos/chemteam/gmx_sim/gmx_sim/2022+galaxy0

[jennaj]

/run-tool-test tool_id=toolshed.g2.bx.psu.edu/repos/chemteam/gmx_sim/gmx_sim/2022+galaxy0

[mvdbeek]

Results (powered by Planemo)

Summary

State	Count
Total	4
Passed	4
Error	0
Failure	0
Skipped	0

Passed s

• ✅ toolshed.g2.bx.psu.edu/repos/chemteam/gmx_sim/gmx_sim (Test tool test #1)

  Command Line:

  Exit Code:

  • 0

  Job Parameters:

  • Job parameter	Parameter value
    inps	{"cpt_in": {"values": [{"id": 103272667, "src": "hda"}]}, "itp_in": null, "ndx_in": null}
    outps	{"cpt_out": "false", "edr_out": "false", "str": "gro", "tpr_out": "true", "traj": "trr", "xvg_out": "false"}
    sets	{"ensembleselect": {"__current_case__": 1, "ensemble": "npt"}, "mdp": {"__current_case__": 0, "mdp_input": {"values": [{"id": 103272668, "src": "hda"}]}, "mdpfile": "custom"}}
    mxw	"0"
    capture_log	"false"
    chromInfo	"/cvmfs/data.galaxyproject.org/managed/len/ucsc/?.len"
    dbkey	"?"
    __input_ext	"auto"

• ✅ toolshed.g2.bx.psu.edu/repos/chemteam/gmx_sim/gmx_sim (Test test against test.galaxyproject.org #2)

  Command Line:

  Exit Code:

  • 0

  Job Parameters:

  • Job parameter	Parameter value
    inps	{"cpt_in": {"values": [{"id": 103272667, "src": "hda"}]}, "itp_in": null, "ndx_in": null}
    outps	{"cpt_out": "false", "edr_out": "false", "str": "both", "tpr_out": "false", "traj": "trr", "xvg_out": "false"}
    sets	{"ensembleselect": {"__current_case__": 1, "ensemble": "npt"}, "mdp": {"__current_case__": 1, "constraints": "all-bonds", "coulombtype": "PME", "cutoffscheme": "Verlet", "integrator": "md", "md_steps": "500", "mdpfile": "default", "rcoulomb": "1.0", "rlist": "1.0", "rvdw": "1.0", "step_length": "0.002", "systemTcouple": "false", "temperature": "300", "write_freq": "50"}}
    mxw	"0"
    capture_log	"false"
    chromInfo	"/cvmfs/data.galaxyproject.org/managed/len/ucsc/?.len"
    dbkey	"?"
    __input_ext	"gro"

• ✅ toolshed.g2.bx.psu.edu/repos/chemteam/gmx_sim/gmx_sim (Test Test Prokka 1.14.6+galaxy1 #3)

  Command Line:

  Exit Code:

  • 0

  Job Parameters:

  • Job parameter	Parameter value
    inps	{"cpt_in": {"values": [{"id": 103272667, "src": "hda"}]}, "itp_in": null, "ndx_in": {"values": [{"id": 103272669, "src": "hda"}]}}
    outps	{"cpt_out": "false", "edr_out": "false", "str": "both", "tpr_out": "false", "traj": "trr", "xvg_out": "false"}
    sets	{"ensembleselect": {"__current_case__": 1, "ensemble": "npt"}, "mdp": {"__current_case__": 1, "constraints": "all-bonds", "coulombtype": "PME", "cutoffscheme": "Verlet", "integrator": "md", "md_steps": "500", "mdpfile": "default", "rcoulomb": "1.0", "rlist": "1.0", "rvdw": "1.0", "step_length": "0.002", "systemTcouple": "false", "temperature": "300", "write_freq": "50"}}
    mxw	"0"
    capture_log	"false"
    chromInfo	"/cvmfs/data.galaxyproject.org/managed/len/ucsc/?.len"
    dbkey	"?"
    __input_ext	"gro"

• ✅ toolshed.g2.bx.psu.edu/repos/chemteam/gmx_sim/gmx_sim (Test Test roary 3.13.0+galaxy2 #4)

  Command Line:

  Exit Code:

  • 0

  Job Parameters:

  • Job parameter	Parameter value
    inps	{"cpt_in": null, "itp_in": {"values": [{"id": 103272665, "src": "hda"}]}, "ndx_in": null}
    outps	{"cpt_out": "true", "edr_out": "false", "str": "pdb", "tpr_out": "false", "traj": "xtc", "xvg_out": "false"}
    sets	{"ensembleselect": {"__current_case__": 0, "ensemble": "nvt", "startvel": "false"}, "mdp": {"__current_case__": 1, "constraints": "all-bonds", "coulombtype": "PME", "cutoffscheme": "Verlet", "integrator": "md", "md_steps": "500", "mdpfile": "default", "rcoulomb": "1.0", "rlist": "1.0", "rvdw": "1.0", "step_length": "0.002", "systemTcouple": "false", "temperature": "300", "write_freq": "50"}}
    mxw	"0"
    capture_log	"false"
    chromInfo	"/cvmfs/data.galaxyproject.org/managed/len/ucsc/?.len"
    dbkey	"?"
    __input_ext	"auto"