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Now mace and nequip both output to ./janus_results by default.
Co-authored-by: Jacob Wilkins <46597752+oerc0122@users.noreply.github.com>
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Co-authored-by: Elliott Kasoar <45317199+ElliottKasoar@users.noreply.github.com>
oerc0122
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Just some minor optional things, otherwise looks good.
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| with open(metrics_path) as metrics: | ||
| lines = metrics.readlines() | ||
| assert len(lines) == 2 | ||
| assert lines[0].split(",")[0] == "epoch" |
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| with open(metrics_path) as metrics: | |
| lines = metrics.readlines() | |
| assert len(lines) == 2 | |
| assert lines[0].split(",")[0] == "epoch" | |
| lines = metrics_path.read_text(encoding="utf-8") | |
| assert len(lines) == 2 | |
| assert lines[0].split(",")[0] == "epoch" |
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| with open(metrics_path) as metrics: | ||
| lines = metrics.readlines() | ||
| assert len(lines) == 3 | ||
| assert lines[0].split(",")[0] == "epoch" |
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| with open(metrics_path) as metrics: | |
| lines = metrics.readlines() | |
| assert len(lines) == 3 | |
| assert lines[0].split(",")[0] == "epoch" | |
| lines = metrics_path.read_text(encoding="utf-8") | |
| assert len(lines) == 3 | |
| assert lines[0].split(",")[0] == "epoch" |
Might as well do this Co-authored-by: Jacob Wilkins <46597752+oerc0122@users.noreply.github.com>
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The only curve ball with this one is that the atom attributes
forces,energy, andstressmust be called that, as far as I can tell.