- 23 Mar, 2020 1 commit
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Lauri Himanen authored
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- 20 Mar, 2020 1 commit
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Lauri Himanen authored
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- 11 Mar, 2020 1 commit
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Lauri Himanen authored
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- 10 Mar, 2020 1 commit
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Lauri Himanen authored
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- 04 Mar, 2020 2 commits
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Lauri Himanen authored
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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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- 02 Mar, 2020 1 commit
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Lauri Himanen authored
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- 25 Feb, 2020 1 commit
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Lauri Himanen authored
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- 24 Feb, 2020 1 commit
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Lauri Himanen authored
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- 21 Feb, 2020 3 commits
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Lauri Himanen authored
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Lauri Himanen authored
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Lauri Himanen authored
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- 18 Feb, 2020 2 commits
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Lauri Himanen authored
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Lauri Himanen authored
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- 14 Feb, 2020 1 commit
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Lauri Himanen authored
Removed unnecessary JSON serialization from encyclopedia metainfo, changed periodicity to be a boolean array.
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- 31 Jan, 2020 3 commits
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Lauri Himanen authored
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Lauri Himanen authored
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Lauri Himanen authored
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- 30 Jan, 2020 2 commits
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Lauri Himanen authored
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Lauri Himanen authored
Changed the hashing to use the nice function within nomad.utils. Also the hash lengths are now different based on the expected complexity of the input space.
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- 29 Jan, 2020 4 commits
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Lauri Himanen authored
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Lauri Himanen authored
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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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Lauri Himanen authored
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- 28 Jan, 2020 3 commits
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Lauri Himanen authored
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Lauri Himanen authored
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Lauri Himanen authored
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- 24 Jan, 2020 1 commit
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Lauri Himanen authored
Added structure_type, structure_prototype and strukturbericht_designation to EncyclopediaNormalizer.
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- 21 Jan, 2020 2 commits
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Lauri Himanen authored
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Lauri Himanen authored
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- 20 Jan, 2020 5 commits
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Lauri Himanen authored
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Lauri Himanen authored
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Lauri Himanen authored
Added possibility of creating a parsed template from an ase.Atoms directly, added test for 2D material detection (graphene).
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Lauri Himanen authored
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Lauri Himanen authored
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- 17 Jan, 2020 2 commits
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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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Lauri Himanen authored
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- 16 Jan, 2020 3 commits
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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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