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Add CLI for running TurtleMD#15

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andersle wants to merge 33 commits intomainfrom
add_input_file
Open

Add CLI for running TurtleMD#15
andersle wants to merge 33 commits intomainfrom
add_input_file

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@andersle
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@andersle andersle commented Sep 15, 2023

This PR will add a CLI so that we can run TurtleMD from input files.

  • Add CLI methods
  • Add support for creating simulations from input files
  • Add support for reading/writing input files
  • Add support for reading/writing trajectories
  • Add support for writing to screen/log during a CLI-run simulation

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github-actions bot commented Sep 15, 2023

Coverage

Coverage Report
FileStmtsMissCoverMissing
turtlemd
   __init__.py20100% 
   bin.py201715%10–53
   integrators.py1711635%14–353
   random.py4175%13
   units.py282318%10–104
   version.py20100% 
turtlemd/inout
   __init__.py20100% 
   common.py645120%41–55, 76–84, 110–150, 171–175, 190–195
   settings.py104959%14–211
   xyz.py775726%22–23, 39–71, 84–102, 120–133
turtlemd/potentials
   __init__.py3167%5
   lennardjones.py17814916%76–85, 94–116, 127–143, 155–183, 196–224, 237–273, 279, 288, 294, 314–362, 438–461
   potential.py311261%31–33, 37–41, 59–61, 65–68
   well.py94904%22–286
turtlemd/simulation
   __init__.py220%2–4
   mdsimulation.py48480%2–90
   stopping.py23230%2–49
turtlemd/system
   __init__.py4175%6
   box.py15511327%18–34, 49–51, 73–89, 131–158, 162, 206–230, 243–254, 267–269, 286–297, 309, 313–318, 331–340, 353–368, 372–382, 394–403, 407–411
   particles.py1087927%34–35, 39–48, 69–88, 96–106, 110, 114–127, 140–142, 147, 158–163, 173–178, 202–209, 229–233, 267–276
   system.py83786%21–147
turtlemd/tools
   __init__.py20100% 
   tools.py221818%59–78
TOTAL1227102117% 

Coverage summary (Python 3.12.2)

Tests Skipped Failures Errors Time
10 0 💤 0 ❌ 10 🔥 1.420s ⏱️

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