- Jan 29, 2019
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- Jul 20, 2018
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Markus Scheidgen authored
Automatized changes to license and copyright information See merge request nomad-lab/parser-qbox!1
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- Jul 13, 2018
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Markus Scheidgen authored
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- Oct 25, 2017
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- Sep 11, 2016
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shanghui authored
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- Sep 09, 2016
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Honghui Shang authored
'frame_sequence_local_frames_ref', 'simulation_cell', 'section_frame_sequence', 'frame_sequence_to_sampling_ref', 'single_configuration_calculation_to_system_ref', 'configuration_periodic_dimensions', 'single_configuration_to_calculation_method_ref', 'section_sampling_method'
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- Jul 11, 2016
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- Jun 23, 2016
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Kariryaa, Ankit (ankar) authored
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ankit kariryaa authored
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ankit kariryaa authored
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- Jun 22, 2016
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Mohamed, Fawzi Roberto (fawzi) authored
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- Jun 21, 2016
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Mohamed, Fawzi Roberto (fawzi) authored
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- May 31, 2016
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Honghui Shang authored
In addition, I also uploaded the qbox-1.63.2-test-folder into qbox-git, where I have also tested this new feather, which works well: ------------------begin test code------------------------------------------------- cd qbox-1.63.2-test-folder/cgcell python ../../../../parser/parser-qbox/QboxParser.py test.r >out This output showed this calculation need to load xml file, so we need this xml file ('../si2gs/test.xml') to read geometry information -------------------end test code--------------------------------------------------- However if you use the old test file, in which the xml file is not there, you could get another warning ------------------begin test code------------------------------------------------------ python ../../parser/parser-qbox/QboxParser.py 04_cgcell.r >out This output showed this calculation need to load xml file, so we need this xml file ('../si2gs/test.xml') to read geometry information Could not find xml file in directory '/home/newest-aims/nomad/nomad-lab-base/parsers/qbox/test/examples'. -------------------end test code----------------------------------------------- By comparing with ------------------begin test code----------------------------------------- vim -d out qbox-1.63.2-test-folder/cgcell/out ------------------end test code---------------------------------------------- You could see the out file with xml file exited could have more geometry information than the other.
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Honghui Shang authored
(1) xml file If we have 'LoadCmd: loading from *' in *.r file, we first search for this file and give a warning: " This output showed this calculation need to load xml file, so we need this xml file ('../si2gs/test.xml') to read geometry information" If this file exit, we will parser this file with QboxXMLParser.py, else we give another warning: " Could not find xml file in directory *." (2) We add LDA default by open qbox_section_functionals at header part, So when grep 'qbox_section_functionals' out, we could get: 4 times when we have 'set xc PBE' in *.r file 2 times when we do not have 'set xc' in *.r file
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- May 25, 2016
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Honghui Shang authored
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- May 20, 2016
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Honghui Shang authored
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- May 19, 2016
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Mohamed, Fawzi Roberto (fawzi) authored
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Mohamed, Fawzi Roberto (fawzi) authored
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- May 17, 2016
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Mohamed, Fawzi Roberto (fawzi) authored
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Mohamed, Fawzi Roberto (fawzi) authored
section_system_description -> section_system cell_associated -> cell_dependent
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- May 02, 2016
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ankit kariryaa authored
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Honghui Shang authored
todo: (1) the dipole is in unit (electron Bohr), can be converted to (Debye) using the 1 (electron Bohr) = 2.5417462 (Debye) (2) efield is in unit Hartree/(electron*Bohr), can be converted to V/m using 1 Hartree/(electron*Bohr) = 5.1422×1011 V/m. (3) Why the dipole calcualted with MLWF are different from BERRY ? which should be used? (4) " [qbox] [qbox] <cmd>set e_field 0 0 0.001</cmd>" could not be parsered using section_method. (5) " <e_field> 0.00000000 0.00000000 0.00100000 </e_field> " could not be parsered using qbox_section_efield.
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- Apr 29, 2016
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Honghui Shang authored
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ankit kariryaa authored
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Honghui Shang authored
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Honghui Shang authored
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- Apr 27, 2016
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Honghui Shang authored
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- Apr 14, 2016
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Honghui Shang authored
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- Apr 06, 2016
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