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  1. 21 Jul, 2020 3 commits
  2. 20 Jul, 2020 3 commits
    • Mathieu Tillet's avatar
      Forbid the direct modifying of the bounding box · 3d7a5bde
      Mathieu Tillet authored
      The user no longer edit the bounding box fields for the sector mask,
      because this is not a well-defined operation (there is a lot of
      different new sectors that correspond to a given field edit, and it's
      not possible to decide which one the user meant (nor it is possible for
      the user to mean one at all, in fact)).
      Thus the user can enter new value on the fields, but upon leaving them /
      validating, they will be reversed to their previous values.
    • Mathieu Tillet's avatar
      Fix incorrects behaviours of the sector · 2c5ab693
      Mathieu Tillet authored
      - Solves the bug where the sector would stop being scaled by dragging a
      corner and the bug where the sector's bounding box and real position
      would sometimes stop corresponding to one another by changing strict
      equalities of potentially very small numbers to checking their absolute
      differences is less than a certain threshold.
      - Manages negative values for field input, especially for angles
    • Mathieu Tillet's avatar
      Update view and fields on user input · 3b776424
      Mathieu Tillet authored
      On the mask tab of the instrument view, when the user inputs a value in
      one the field, the view is now updated on validation of this value (i.e.
      when the user clicks outside the field or hits Enter), whereas before,
      the user needed to hover over the instrument view to see the changes
      take effect, which was illogical.
      Also, when there is a correction on the value entered (for example a
      negative value for a positive-only field), the value corrected is
      immediatly showed, instead of waiting for the user to deselect-reselect
      the shape.
  3. 17 Jul, 2020 1 commit
    • Mathieu Tillet's avatar
      Fix various small problems · 7488776e
      Mathieu Tillet authored
      - Add a proper shortcut
      - Fix the bounding box not following the sector when moved, but updating
      - Set new endAngle at creation
      - Fix a bug where the topLeft corner drag was mismanaged due to a bad
      - Better check for angles and radii values
  4. 16 Jul, 2020 1 commit
  5. 15 Jul, 2020 1 commit
  6. 14 Jul, 2020 13 commits
  7. 13 Jul, 2020 6 commits
    • Gigg, Martyn Anthony's avatar
      Suppress C++17 deprecation warnings on inheriting std::iterator · 63189ca1
      Gigg, Martyn Anthony authored
      TBB has not yet been fixed to avoid this warning so we have no
      choice but to suppress it
    • Neil Vaytet's avatar
      Add warning message. · e042c0de
      Neil Vaytet authored
    • Neil Vaytet's avatar
      Use unix epoch as reference · a37cf2ce
      Neil Vaytet authored
      According to the Nexus standard, if the offset is not present, it implies
      the offset is and absolute timestamp, which is relative to the start of
      Unix epoch (
      So instead fo throwing an error, we use unix epoch.
    • Adam J. Jackson's avatar
    • Adam J. Jackson's avatar
      Abins: Additional tests for DMOL3 import · 40d618eb
      Adam J. Jackson authored
      New test cases have been added for molecular calculations with no
      periodic boundary conditions. Compared to the already-tested periodic
      systems, these calculations yield lattice vectors of zero and
      have 3N-6 vibrational modes. This tests some different paths in the
      parsing logic.
    • Adam J. Jackson's avatar
      Add support for non-periodic systems to DMOL3 Abins parser · 11e75181
      Adam J. Jackson authored
      Based on a user report and sample files. Two main differences were
      identified which caused the parser to trip up on a calculation without
      periodic boundary conditions:
      - No lattice vectors are printed in the output file, but the parser
        requires this data to exist, as does Abins' data format.
        - Here we apply the same convention as the Gaussian parser, setting
          lattice vectors to a 3x3 zero matrix
      - The lowest 6 vibrational modes, which theoretically correspond to
        translation and rotation, are discarded from the output data. This
        breaks an assumption that there are 3N vibrational modes (where N is
        number of atoms). Abins in general does _not_ make this assumption,
        so it can be fixed in the parser.
        - Now the number of atoms is obtained from the coordinates data, and
          a check is made that the number of modes is either 3N or 3N-6. There
          _might_ be an issue with dimers (which have 3 translational modes,
          two rotational modes and a non-zero stretching mode); need to get
          access to Materials Studio and test this.
      Some error messages were also cleaned up to remove a confusing "bytes"
      type signature.
  8. 12 Jul, 2020 2 commits
  9. 10 Jul, 2020 6 commits
  10. 09 Jul, 2020 4 commits