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Published April 30, 2019 | Version release-0.8.0
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Becksteinlab/GromacsWrapper: Release 0.8.0

Creators

  • 1. Arizona State University
  • 2. @Labstep
  • 3. Boston University
  • 4. University of Rochester
  • 5. NextMove Software
  • 6. QuantifiedCode
  • 7. @okgrow

Description

Major release of GromacsWrapper (see CHANGES for details).

Highlights:

  • tested with Gromacs 2019.1, 2018.4, 4.6.5 (and Gromacs 2016.x also works)
  • supported on Python 2.7 and 3.4+ (tested on 2.7 and 3.6/3.7)
  • better handling of _mpi and _d suffixes for Gromacs executables
  • new gromacs.release() command to show the Gromacs version string (such as "4.6.5" or "2019.1")
  • bug fixes

Files

Becksteinlab/GromacsWrapper-release-0.8.0.zip

Files (1.3 MB)

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md5:e6f60f09460f20fffeac97cda15b4635
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Additional details

Related works

Is supplement to
https://github.com/Becksteinlab/GromacsWrapper/tree/release-0.8.0 (URL)