SOF-7194: preliminary deepmd support on the web platform #110
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pranabdas
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assets/deepmd/system.lmp
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| @@ -0,0 +1,202 @@ | |||
| # LAMMPS data | |||
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Let's add a converter (maybe with dpData) script instead of "hardcoding" the material here
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+ rename executables dp_prepare -> python, dp_lmp -> lmp etc
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timurbazhirov
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Jan 23, 2024
executables/deepmd/lmp.yml
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| - standard_output | ||
| results: [] | ||
| flavors: | ||
| lammps: |
executables/deepmd/python.yml
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| qe_cp_to_deepmd: | ||
| isDefault: true | ||
| input: | ||
| - name: qe_cp_to_deepmd.py |
executables/deepmd/python.yml
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| applicationName: deepmd | ||
| executableName: python | ||
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| qe_to_lmp_structure: |
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espresso_to_lmp_structure
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