- 11 Feb, 2016 6 commits
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Massimo Riello authored
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Massimo Riello authored
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Franz Knuth authored
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Franz Knuth authored
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Franz Knuth authored
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Franz Knuth authored
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- 10 Feb, 2016 1 commit
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Massimo Riello authored
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- 09 Feb, 2016 1 commit
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Mohamed, Fawzi Roberto (fawzi) authored
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- 08 Feb, 2016 2 commits
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Massimo Riello authored
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Franz Knuth authored
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- 05 Feb, 2016 1 commit
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Franz Knuth authored
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- 04 Feb, 2016 2 commits
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Massimo Riello authored
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Franz Knuth authored
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- 03 Feb, 2016 5 commits
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Franz Knuth authored
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Franz Knuth authored
fhi_aims: added metadata for parsing of the band structure
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Mohamed, Fawzi Roberto (fawzi) authored
remove starting_point_method_ref and starting _point_calculation_ref and replace them with section_method_to_method_refs and section_calculation_to_calculation_refs that allow external references and annotated references (not only starting point, but also qm_1 mm_1 and similar for QM/MM methods...
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Mohamed, Fawzi Roberto (fawzi) authored
try to use source_to_target_ref dropping the section part as name for references as much as possible (i.e. unless some that wold not give the intent well)
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Mohamed, Fawzi Roberto (fawzi) authored
Sections added in section_run: * section_topology * section_atom_type * section_molecule_type * section_molecule_constraint * section_molecule_interaction * section_constraint * section_interaction * section_sampling_method * section_frame_sequence * section_frame_sequence_user_quantity
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- 02 Feb, 2016 3 commits
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Massimo Riello authored
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Mohamed, Fawzi Roberto (fawzi) authored
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Franz Knuth authored
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- 01 Feb, 2016 4 commits
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Franz Knuth authored
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Mohamed, Fawzi Roberto (fawzi) authored
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Massimo Riello authored
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Massimo Riello authored
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- 30 Jan, 2016 1 commit
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Franz Knuth authored
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- 29 Jan, 2016 9 commits
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Rosendo Valero Montero authored
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Rosendo Valero Montero authored
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Massimo Riello authored
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Franz Knuth authored
fhi_aims: extended metadata to convergence of geometry optimizations
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Franz Knuth authored
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Franz Knuth authored
fhi_aims: added metadata to indicate convergence
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Franz Knuth authored
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Franz Knuth authored
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Carl Poelking authored
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- 28 Jan, 2016 2 commits
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Franz Knuth authored
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Mohamed, Fawzi Roberto (fawzi) authored
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- 27 Jan, 2016 2 commits
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Riello, Massimo (mriello) authored
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Mohamed, Fawzi Roberto (fawzi) authored
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- 26 Jan, 2016 1 commit
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Lauri Himanen authored
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