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Commits on Jun 11, 2021

• Added qn_dist which calculates Qn distribution from ICOORD file

  

  OLiver Dicks

  committed
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Commits on Jun 10, 2021

• Added qn_dist code to calculate Qn distribution

  

  OLiver Dicks

  committed
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Commits on Dec 17, 2020

• added log file for normalisation factors

  

  OLiver Dicks

  committed
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Commits on Oct 26, 2020

• number density now read from OUTPUT

  

  OLiver Dicks

  committed
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• Now works with 2 y column RDFDAT

  

  OLiver Dicks

  committed
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Commits on Jul 17, 2020

• Merge branch 'master' of github.research.its.qmul.ac.uk:apw553/DL_tool_DDCT

  

  Aaron Diver

  committed
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• changed density box to be able to define a boxlength in the input file

  

  Aaron Diver

  committed
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Commits on Jul 2, 2020

• Density mapping now checks for REVCON and preferentially reads REVCON, reads CONFIG if no REVCON

  

  oadicks

  committed
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Commits on Jul 1, 2020

• Deleted make_Gr.py and make_Qi.py

  

  OLiver Dicks

  committed
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• Added normalization to make_Gr.py

  

  OLiver Dicks

  committed
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Commits on May 21, 2020

• Now creates S(Q) F(Q) Q*i(Q) G(r) and G'(r) in one script

  

  OLiver Dicks

  committed
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• Updated make_Gr and Make_Qi to be consistent with Keen's paper, and now calculates Grdash too

  

  OLiver Dicks

  committed
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Commits on May 19, 2020

• Merge pull request #1 from apw553/grtoqi

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  Oliver Dicks

  authored and

  GitHub Enterprise

  committed
  8838f14

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• add atoms

  

  Aaron Diver

  committed
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Commits on May 18, 2020

• quick script adapted from randbox and resize_cell to randomly add atoms to a config file

  

  Aaron Diver

  committed
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Commits on Apr 21, 2020

• Separated creation of rdf with Q i(Q) though still need to sort out scaling

  

  OLiver Dicks

  committed
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Commits on Apr 14, 2020

• Added comment to make_rdf,py

  

  OLiver Dicks

  committed
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Commits on Apr 6, 2020

• Updated README for new command line input

  

  oadicks

  committed
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• Lots of bug fixing, change types around etc. Not quite sure how it managed to work the first time...

  

  oadicks

  committed
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• Allows input of box coords to command line

  

  oadicks

  committed
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Commits on Mar 30, 2020

• Merge branch 'master' of github.research.its.qmul.ac.uk:apw553/DL_tool_DDCT

  

  Aaron Diver

  committed
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• added correct densitybox code

  

  Aaron Diver

  committed
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Commits on Mar 26, 2020

• Added README files to cooling_script, find_atom, qimaker

  

  OLiver Dicks

  committed
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Commits on Mar 25, 2020

• added all READMES

  

  Aaron Diver

  committed
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• README added for denditybox

  

  Aaron Diver

  committed
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• Merge branch 'master' of github.research.its.qmul.ac.uk:apw553/DL_tool_DDCT

  

  Aaron Diver

  committed
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• README for densityboxes

  

  Aaron Diver

  committed
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Commits on Mar 23, 2020

• Added python scripts which allow generation of the structure form factor Q(Q)

  

  OLiver Dicks

  committed
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Commits on Dec 6, 2019

• added readme for aaronspdf maker and added the density box calculator with a readme

  

  Aaron Diver

  committed
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Commits on Dec 5, 2019

• possible better logic for viscoord

  

  Aaron Diver

  committed
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• Alin's swap_and_transmute.py added

  

  oadicks

  committed
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• added tool to grab all new 3 coordinted Si atoms

  

  Aaron Diver

  committed
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• Style chnages for readability to ICOORDOUT.F90

  

  oadicks

  committed
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Commits on Oct 2, 2019

• Aarons pdfsmall region added

  

  Aaron Diver

  committed
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Commits on Aug 22, 2019

• added icoord defects thats updated

  

  Aaron Diver

  committed
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