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Merge version 0.2.7

Merged Todor Kondic requested to merge devel into master
  1. Aug 19, 2020
  2. Aug 18, 2020
  3. Aug 12, 2020
    • Todor Kondic's avatar
      Merge branch 'devel' into 'devel' · 16ebf0ae
      Todor Kondic authored
      Devel
      
      See merge request !28
      16ebf0ae
    • Todor Kondic's avatar
      Redo combination and parallelise the rest of wf steps · 963e5822
      Todor Kondic authored
      * run.R(proj_sp_readin): Fixed creation of ws with new ce_index
        column.
      
      (proj_sp_comb): Follow consistent scheme when indexing CEs. Also, keep
      a reference to the original precursor. Will put it in the comment
      later.
      
      (proj_sp_ana2): Load the settings and the compound list in
      futures. This is not consisten in all the steps of the workflow, but
      we should do it.
      
      (step_1_helpr): Load settings.
      
      (proj_mb_rec_entries): Reformat the record so that it passes the
      validator. Move most of the stuff to COMMENT fields.
      963e5822
  4. Aug 11, 2020
    • Todor Kondic's avatar
      Remove the indexing scheme · b8a941be
      Todor Kondic authored
      This is a revert of the previous commit, as it is clear that right
      now, it makes no sense to have built-in index naming schemes. The
      record naming scheme of MassBank is to inflexible for this.
      b8a941be
    • Todor Kondic's avatar
      Add new CE_INDEX_SCHEME · 75c1e8ce
      Todor Kondic authored
      * R/config.R(CE_INDEX_SCHEME): New constant with standard collision
        energy indices, used to derive the MassBank names.
      
      * R/run.R(proj_sp_new): New argument ce_index_scheme which defaults to
        CE_INDEX_SCHEME.
      75c1e8ce
  5. Aug 10, 2020
  6. Jul 29, 2020
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