add orb support... tricky #303
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| match model_path: | ||
| case "orb-v1": | ||
| model = orb_ff.orb_v1() | ||
| case "orb-mptraj-only-v1": | ||
| model = orb_ff.orb_v1_mptraj_only() | ||
| case "orb-d3-v1": | ||
| model = orb_ff.orb_d3_v1() | ||
| case "orb-d3-xs-v1": | ||
| model = orb_ff.orb_d3_xs_v1() | ||
| case "orb-d3-sm-v1": | ||
| model = orb_ff.orb_d3_sm_v1() | ||
| case _: | ||
| raise ValueError( | ||
| "Please specify `model_path`, as there is no " | ||
| f"default model for {arch}" | ||
| ) |
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Should be split into multiple lines, but this is the gist
| match model_path: | |
| case "orb-v1": | |
| model = orb_ff.orb_v1() | |
| case "orb-mptraj-only-v1": | |
| model = orb_ff.orb_v1_mptraj_only() | |
| case "orb-d3-v1": | |
| model = orb_ff.orb_d3_v1() | |
| case "orb-d3-xs-v1": | |
| model = orb_ff.orb_d3_xs_v1() | |
| case "orb-d3-sm-v1": | |
| model = orb_ff.orb_d3_sm_v1() | |
| case _: | |
| raise ValueError( | |
| "Please specify `model_path`, as there is no " | |
| f"default model for {arch}" | |
| ) | |
| model = getattr(orb_ff, model_path.sub("-", "_"), None)() | |
| if model is None: | |
| raise ValueError( | |
| "Please specify `model_path`, as there is no " | |
| f"default model for {arch}" | |
| ) |
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would be nice but orb-mptraj does not match the pattern.
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Don't we choose what "model_path" is? You could also easily special case that. Here, it's not clear that that is different at first glance.
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no really I user the canonical names from their website... which i suspect is what people will expect to call them
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Mostly for reference but just to note this may pin torch to 2.2.0, which at the moment is fine, but could be a problem in the future. (I need to double check but I think even uninstalled extras' dependencies are taken into account when installing) |
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I think the installation is all working now with The README and getting started lists should also be updated. |
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