models:openkim
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models:openkim [2019/02/23 10:14] – daniel | models:openkim [2019/02/23 11:11] – daniel | ||
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- | //potfit// supports the [[https:// | + | //potfit// supports the [[https:// |
+ | |||
+ | == Building potfit with OpenKIM support == | ||
+ | |||
+ | The //potfit// build system should be able to pick up the location of the OpenKIM libraries on your system and use them automatically. Just use '' | ||
+ | |||
+ | < | ||
+ | |||
+ | The interaction switch is disabled for OpenKIM. | ||
+ | |||
+ | == Additional parameters | ||
+ | |||
+ | Enabling support for OpenKIM also requires additional settings in the parameter file. The most important one | ||
+ | is the model name in " | ||
+ | |||
+ | To provide some assistance in creating a potential file for an unknown OpenKIM model there is the | ||
+ | " | ||
+ | * dump_file | ||
+ | * dump | ||
+ | * use_default | ||
+ | |||
+ | Using " | ||
+ | |||
+ | Here is a short example of the additional OpenKIM parameters in the parameter file: | ||
+ | < | ||
+ | kim_model_name | ||
+ | kim_model_params | ||
+ | kim_model_output_directory | ||
+ | kim_model_output_name | ||
+ | </ |
models/openkim.txt · Last modified: 2019/03/06 18:59 by daniel