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SPARC-X / SPARC

Simulation Package for Ab-initio Real-space Calculations
GNU General Public License v3.0
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Updated tests, docs and mlff subfolder names #216

Closed shashikant193 closed 1 week ago

shashikant193 commented 3 weeks ago
  1. Renamed the cyclix_test, mlff_tests, xc_test, highT_tests folder names to cyclix, mlff, xc, highT
  2. Renamed the Manual for cyclix, highT and mlff and also updated the citations within the manuals
  3. Fixed some python version related bugs in SPARC_testing_script.py
alchem0x2A commented 1 week ago

@shashikant193 great work covering the MLFF part! During sanitizing of the API parameters in the SPARC-X-API there seems to be one parameter MLFF_hnl_FILE missing in the LaTeX doc (but appearing in test files), could you add it? Also should the hnl part be always in lower case, or case-insensitive? thx