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Release v2.4.0

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@github-actions github-actions released this 27 Apr 15:27
· 84 commits to main since this release
  • new feature: setup-vmd subcommand generates ~/.pestifer/vmd_init.tcl with the absolute path to pestifer's Tcl root and appends a one-line source hook to ~/.vmdrc; re-running after upgrading pestifer or switching conda environments keeps VMD's Tcl package paths in sync
  • new feature: align mod accepts a new ref_sourceID field (RCSB PDB ID) as an alternative to ref_pdb; the reference structure is downloaded to the working directory automatically, keeping base_coordinates and base_molecule invariant without requiring a second fetch task; downloaded files are registered as pipeline artifacts and swept into the artifacts tarball on cleanup
  • new feature: terminate task logs a structured system report at the end of every build: output file sizes, topology feature counts (atoms, bonds, angles, dihedrals, impropers, cross-terms from the PSF), and periodic box vectors and lengths from the XSC file
  • change: package.basename in the terminate task now controls only the tarball filename and NAMD configuration script name; coordinate state files (PSF, PDB, COOR, XSC, VEL) retain their terminate-task basename inside the tarball and are no longer renamed
  • bugfix: VMDScripter.writescript() used substring matching to detect an existing exit statement, causing exit 1 in error-branch Tcl code to suppress injection of the final bare exit and leaving VMD hanging after script completion; fixed to require an exact line match
  • change: progress bar timer widget now uses progressbar.utils.len_color (ANSI-aware) instead of Python's built-in len so bars correctly fill to the terminal's right edge regardless of color escape sequences in the timer label