Update generator_abacus.py's make_abacus_scf_input() to Support Simultaneous Training of Systems with Different Element Compositions

deepmodeling / deepks-kit

a package for developing machine learning-based chemically accurate energy and density functional models

GNU Lesser General Public License v3.0

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Update generator_abacus.py's make_abacus_scf_input() to Support Simultaneous Training of Systems with Different Element Compositions #79

Closed JohnYan98 closed 1 month ago

JohnYan98 commented 1 month ago

ABACUS now supports reading various element types from STRU files, as implemented in the recent update [https://github.com/deepmodeling/abacus-develop/pull/4548]. The 'ntype' parameter has been removed from the INPUT file to accommodate a wider range of systems with different element types.