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Started work on EAM #1

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Giac97 wants to merge 6 commits intomasterfrom
eam-parser
Open

Started work on EAM #1
Giac97 wants to merge 6 commits intomasterfrom
eam-parser

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@Giac97
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@Giac97 Giac97 commented Dec 9, 2024

Implementing an EAM parser for EAM monotype potentials (later also EAM alloy)

  • Implementing a parser
  • Implementing computation of :
  • Energy
  • Pressure

@Giac97
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Giac97 commented Dec 9, 2024

The parser seems now able to obtain the required parameters from the file with the tabulation and the identification of those given the coordination of a pair of atoms

@nanoMLMS
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nanoMLMS commented Dec 9, 2024

Implemented the computation of the potential energy per atom using the EAM model, need to check the big discrepancy with the same as computed by RGL potential

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