This project is mirrored from https://github.com/mantidproject/mantid.git.
Pull mirroring updated .
- 13 Jul, 2020 2 commits
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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.
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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.
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- 10 Jul, 2020 1 commit
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Gigg, Martyn Anthony authored
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- 09 Jul, 2020 5 commits
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Gigg, Martyn Anthony authored
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Gigg, Martyn Anthony authored
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Gigg, Martyn Anthony authored
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Danny Hindson authored
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Gigg, Martyn Anthony authored
Update introduction to python documentation
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- 08 Jul, 2020 7 commits
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Mathieu Doucet authored
Re #28920 - Fix norm runs for LRReductionWithReference
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McDonnell, Marshall authored
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McDonnell, Marshall authored
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Stephen authored
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Stephen authored
This commit plots the raw data from the input workspace, rather than the fit workspace (which often sees a reduced set of data due to applying fitting bounds)
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Harriet Brown authored
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Matthew Andrew authored
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- 07 Jul, 2020 2 commits
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Gagik Vardanyan authored
Speed up function template browsers in indirect analysis GUI
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Gagik Vardanyan authored
Fix crash when switching backgrounds in ConvFit tab of indirect GUI
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- 06 Jul, 2020 2 commits
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Danny Hindson authored
Merge branch '28914_AllowPaalmanPingsToRunOnElastic' of https://github.com/mantidproject/mantid into 28914_AllowPaalmanPingsToRunOnElastic
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Danny Hindson authored
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- 03 Jul, 2020 5 commits
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Stephen authored
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Gemma Guest authored
Update MSlice version in Mantid
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Gemma Guest authored
Add Ubuntu 20.04 build dependencies list
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Gigg, Martyn Anthony authored
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DanielMurphy22 authored
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- 02 Jul, 2020 10 commits
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DannyHindson authored
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Danny Hindson authored
The PaalmanPingsMonteCarloAbsorption algorithm and the indirect UI that runs this algorithm both had small problems that prevented running with elastic (diffraction\SANS) workspaces. These changes resolve those problems which will allow some diffraction\SANS users to evaluate the abs correction UI with a view to perhaps cloning or implementing something similar in their own reduction UIs in future
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Stephen authored
This commit removes unnecessary replot calls, which slows the interface down. It does this throguh a RAII structure, which controls when redrawing occurs in the main plotting command.
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Stephen authored
- Modernise file opening - Add namedtuple to sequence types, as it is a useful collections
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Stephen authored
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Gemma Guest authored
Add output options to ConvFit
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Gemma Guest authored
MantidPython and Notebook remove and add Docs
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Gemma Guest authored
Fix typo in install rename command
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Gagik Vardanyan authored
Abins: remove unnecessary check on parameters dict when testing data loaders
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Gagik Vardanyan authored
Fix CTRQ performance test regression
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- 01 Jul, 2020 6 commits
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Simon Heybrock authored
Fix workbench launchscripts for windows package
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Adam J. Jackson authored
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Adam J. Jackson authored
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Daniel Murphy authored
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Stephen authored
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Gigg, Martyn Anthony authored
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