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ufsowa / mcdif

Monte Carlo based alghoritms used to simulate thermodynamic and kinetic properties of the alloys
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Read input parameters #54

Closed ufsowa closed 5 years ago

ufsowa commented 5 years ago

Create input files for ECI / clusters Read this files into the container Take care of cluster size - atom type - ECI relations, e.g. first column keeps atoms type, second cluster size, and last parameter [type][c_size][eci]

ufsowa commented 5 years ago

Did some preliminary stuff. Needs just polishing. See branch task-1 last commits: files potentials.cpp/h https://github.com/ufsowa/mcdif/blob/task-1/potential.cpp

Added ECI container and ORD_FUN container to storage parameters for base functions

ufsowa commented 5 years ago

Added to master in https://github.com/ufsowa/mcdif/commit/b09eedd3927f8ac200919c22084c37b134ac5ea5

Perform the test for new energy.in format

ufsowa commented 5 years ago

Change done/tested in https://github.com/ufsowa/mcdif/commit/49f5cbdd542a005f58bc8784f1d6f6de55ae4e61