- Feb 02, 2021
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Markus Scheidgen authored
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- Dec 16, 2020
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Lauri Himanen authored
Added a few utitility functions for dealing with atomic structures in atomutils.py, made the band structure normalizer allow parser-defined reciprocal_cell.
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- Nov 12, 2020
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Markus Scheidgen authored
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- Jul 16, 2020
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Lauri Himanen authored
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- Jun 11, 2020
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Lauri Himanen authored
Fixed bug in volume calculation done by DOS normalizer, added the possibility of using the fermi energy as BS energy reference for band gap calculation.
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- May 13, 2020
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Lauri Himanen authored
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- Apr 24, 2020
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Lauri Himanen authored
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- Apr 23, 2020
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Lauri Himanen authored
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Lauri Himanen authored
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- Apr 22, 2020
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Lauri Himanen authored
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- Apr 08, 2020
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Lauri Himanen authored
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- Mar 24, 2020
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Lauri Himanen authored
Split the EncyclopediaNormalizer into meaningful submodules, added new module atomutils.py at root level: contains utilities for atomistic data that are used across normalizers and possibly parsers.
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- Mar 13, 2020
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Lauri Himanen authored
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- Mar 04, 2020
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Lauri Himanen authored
Modified the Encyclopedia normalizer to skip storing a full copy of the band structure and DOS because they are fairly large. Instead they are ingested directly from the archive using a simple reference.
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- Mar 03, 2020
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Markus Scheidgen authored
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- Mar 01, 2020
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Markus Scheidgen authored
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- Feb 25, 2020
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Lauri Himanen authored
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- Feb 18, 2020
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Lauri Himanen authored
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Lauri Himanen authored
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- Feb 04, 2020
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Lauri Himanen authored
Added new cli command for updating the aflow prototype library. There is an issue with the zinc blende structure, to be investigated.
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- Jan 29, 2020
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Lauri Himanen authored
Increased symemtry tolerance to +/-0.1 angstrom (=symmemtry_threshold=0.2). This seems like a more reasonable threshold as relaxed structures may not follow symmetries so exactly. Added tests for bulk material identification.
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- Jan 28, 2020
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Lauri Himanen authored
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- Jan 24, 2020
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Lauri Himanen authored
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Lauri Himanen authored
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- Jan 23, 2020
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Lauri Himanen authored
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Lauri Himanen authored
Updated the AFLOW prototype data. The new data is stored within nomad-FAIR instead of using the one in nomadcore. Modified systemnormalizer to use this new data through the new structure.py module that is created for handling various structure-related tasks.
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- Jan 17, 2020
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Lauri Himanen authored
Added structure information for 2D systems in EncyclopediaNormalizer, updated SystemNormalizer so that it does not try to fetch symemtry information for non-bulk systems, added improved system type detection from MatID to SystemNormalizer.
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- Jan 16, 2020
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Lauri Himanen authored
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Lauri Himanen authored
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Lauri Himanen authored
Added formula and formula_reduced to EncylopediaNormalizer. Cleaned up the function for forming the Hill notation.
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- Jan 15, 2020
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Lauri Himanen authored
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Lauri Himanen authored
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- Jan 14, 2020
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Lauri Himanen authored
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- Jan 09, 2020
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Lauri Himanen authored
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Lauri Himanen authored
Added support for storing temporary variables in the backend, added new symemtry module that will contain all the symmetry tools from the NOMAD-COE Encyclopedia, added storing and reuse of wyckoff set information from SystemNormalizer to EncyclopediaNormalizer, added first Quantity output for Encyclopedia normalizer: the material hash.
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- Jan 28, 2019
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speckhard authored
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- Jan 22, 2019
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speckhard authored
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- Sep 25, 2018
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Markus Scheidgen authored
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- Sep 05, 2018
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Markus Scheidgen authored
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- Aug 17, 2018
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Markus Scheidgen authored
Switched to right meta-info version. Added a 3rd normalizer. Test to get repo quantities from normalization.
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