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kavanasecw-tan
authored andcommittedNov 28, 2024·
Minor docs fix for math rendering
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‎docs/conf.py

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"sphinx_rtd_theme",
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"myst_parser",
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]
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myst_enable_extensions = [
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"html_admonition",
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"dollarmath", # "amsmath", # to parse Latex-style math
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]
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autodoc_member_order = "bysource"
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autosummary_generate = True
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source_suffix = [".rst", ".md"]

‎docs/guide/conventions.md

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```
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Stress also includes an arbitrary sign convention, for which we adopt the choice that `virial = -stress x volume <=> stress = (-1/volume) * virial`. This is the most common sign convention in the literature (e.g. adopted by `ASE`), but notably differs from that used by VASP (see [here](https://www.vasp.at/wiki/index.php/ISIF)). In the sign convention used by `nequip`, stress is defined as the derivative of the energy $E$ with respect to the strain tensor $\eta_{ji}$:
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$$\sigma_{ij} = \frac{\delta E} {\delta \eta_{ji}}$$
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such that a positive in the diagonals implies the system is _under tensile strain_ and wants to compress, while a negative value implies the system is _under compressive strain_ and wants to expand. When VASP results are parsed by `ASE`, the sign is flipped to match the `nequip` convention.
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```{warning}
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Training labels for stress in the original dataset must be pre-processed by the user to be in **this sign convention**, which they may or may not already be depending on their origin.
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```
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Users that have data with virials but seek to train on stress can use the data transform `nequip.data.transforms.VirialToStressTransform`.
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Users that have data with virials but seek to train on stress can use the data transform `nequip.data.transforms.VirialToStressTransform`.

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