need quip_params.xml in quip_wrapper_simple_example.f95

[netscape88]

Dear QUIPers,

I am trying to learn how to wrap QUIP in fortran. Taking the quip_wrapper_simple_example.f95 file (in the src/Programs/ folder) as an example, running the compiled excutable file produces the following error:
File "/data/zhang/soft/QUIP/src/libAtoms/System.f95", line 520 kind unspecified
IO error opening "quip_params.xml" on unit 7, error number: 2
STOP 1

I cannot find the example of quip_params.xml file. Would you please let me know how to generate the quip_params.xml file? Thank you very much

Yongsheng

[jameskermode]

The XML file should contain the potential parameters, e.g. one of the examples from https://github.com/libAtoms/QUIP/tree/public/share/Parameters or if you are using a GAP model the output of gap_fit.

[netscape88]

Thanks. I do try one xml file from the folder (cp share/Parameters/ip.parms.Si_MEAM.xml quip_params.xml) and get the error message:

SYSTEM ABORT: Potential_read_params_xml: could not initialise potential from xml_label. param_str=<Si_MEAM_params
n_types="1" label="">
<per_type_data atomic_num="14" type="1"> </per_type_data> <per_pair_data atomic_num_i="1-
4" atomic_num_j="14" r_cut_phi="4.5" r_cut_rho="3.5" r_cut_f="3.5">









</per_pair_data> <per_triplet_data atomic_num_i="14" atomic_num_j="14" atomic_num_k="14"> </per_t-
riplet_data> </Si_MEAM_params>
STOP 1

[jameskermode]

Maybe try this version of the wrapper instead, which allows you to specify the init_args to use to initialise your potential. For the parameter file given above you would set args_str = "IP Si_MEAM" (I think, haven't checked in the code)

https://github.com/libAtoms/QUIP/blob/public/src/Programs/quip_wrapper_example.f95

[netscape88]

It works! Thank you very much!