1. 13 Aug, 2019 1 commit
  2. 25 Oct, 2017 1 commit
  3. 11 Sep, 2016 1 commit
  4. 09 Sep, 2016 1 commit
    • Honghui Shang's avatar
      add missing metadata. · 098eb520
      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'
      098eb520
  5. 11 Jul, 2016 1 commit
  6. 23 Jun, 2016 3 commits
  7. 22 Jun, 2016 1 commit
  8. 21 Jun, 2016 1 commit
  9. 31 May, 2016 2 commits
    • Honghui Shang's avatar
      rm the out file for debug. · a879c69f
      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-...
      a879c69f
    • Honghui Shang's avatar
      add xml file support for reading geometry information. · c627c0c5
      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
      c627c0c5
  10. 25 May, 2016 1 commit
  11. 20 May, 2016 1 commit
  12. 19 May, 2016 2 commits
  13. 17 May, 2016 2 commits
  14. 02 May, 2016 2 commits
    • ankit kariryaa's avatar
      Update tests; Fix name · e60cd72d
      ankit kariryaa authored
      e60cd72d
    • Honghui Shang's avatar
      qbox add k_point, force, strees_tensor, MLWF, dipole. · fdc4c062
      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.
      fdc4c062
  15. 29 Apr, 2016 4 commits
  16. 27 Apr, 2016 1 commit
  17. 14 Apr, 2016 1 commit
  18. 06 Apr, 2016 1 commit