- 28 Jan, 2020 1 commit
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Lauri Himanen authored
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- 23 Jan, 2020 1 commit
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Lauri Himanen authored
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- 22 Jan, 2020 6 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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Lauri Himanen authored
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Lauri Himanen authored
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Lauri Himanen authored
Added access to the backend data through bracket notation (simplifies access syntax). Added test for getting representative systems for molecular dynamics and geometry optimization.
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- 21 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
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Lauri Himanen authored
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Lauri Himanen authored
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- 20 Jan, 2020 1 commit
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Lauri Himanen authored
Replaced old system type test with new one that currently tests bulk and 2D systems. Fixed the file fcc_crystal_structure.json that had the cell given in angstroms instead of meters. This was the reason for the oddities in the old system type test - the supposed to be bulk structure was categorized as atom because the atoms were meters apart.
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- 29 Nov, 2019 2 commits
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Cuauhtemoc Salazar authored
DOS normalizer: (1) fixed wrong handling of <<single_configuration_calculation>> indices. (2) Added <<dos_values_normalized>> to public.nomadmetainfo.json. (3) added a new data file for DOS testing: <<tests/data/parsers/vasp/vasp_dos.xml>>. (4) Codestyle/Lint checks passed locally.
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Cuauhtemoc Salazar authored
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- 25 Nov, 2019 1 commit
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Cuauhtemoc Salazar authored
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- 22 Nov, 2019 1 commit
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Cuauhtemoc Salazar authored
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- 16 Aug, 2019 1 commit
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Markus Scheidgen authored
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- 13 Aug, 2019 1 commit
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Markus Scheidgen authored
Added actual parsers qbox, fleur, molcas, dmol. Other parser related fixed. Processing catching sys.exit in tasks and parsers.
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- 16 Jul, 2019 1 commit
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Markus Scheidgen authored
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- 02 May, 2019 1 commit
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Daniel Speckhard authored
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- 30 Apr, 2019 1 commit
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Daniel Speckhard authored
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- 29 Apr, 2019 1 commit
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Daniel Speckhard authored
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- 29 Mar, 2019 2 commits
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Markus Scheidgen authored
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Markus Scheidgen authored
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- 28 Mar, 2019 1 commit
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Markus Scheidgen authored
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- 26 Mar, 2019 1 commit
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Markus Scheidgen authored
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- 26 Feb, 2019 1 commit
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Markus Scheidgen authored
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- 21 Feb, 2019 1 commit
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Markus Scheidgen authored
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- 10 Feb, 2019 1 commit
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Markus Scheidgen authored
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- 05 Feb, 2019 2 commits
- 04 Feb, 2019 1 commit
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speckhard authored
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- 31 Jan, 2019 1 commit
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speckhard authored
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- 29 Jan, 2019 1 commit
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speckhard authored
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- 28 Jan, 2019 3 commits
- 23 Jan, 2019 1 commit
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speckhard authored
Updated normalizers to use Matid and combined symmetry, system type and system normalizers into one normalizer.
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