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docs/index.md

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@@ -64,13 +64,13 @@ conda install -c conda-forge/label/cf202003 lammps
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The SNAP potential comes with this lammps installation. The GAP package for GAP and MLIP package for MTP are needed to run the corresponding potentials. For fitting NNP potential, the `n2p2` package is needed.
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Install all the libraries from requirement.txt file::
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Install all the libraries from requirements.txt file::
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```bash
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pip install -r requirements.txt
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```
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For all the requirements above::
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For all the requirements above:
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```bash
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pip install -r requirements-ci.txt

docs/maml.apps.bowsr.md

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@@ -264,15 +264,15 @@ Bases: `object`
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Perturbation class for determining the standard lattice.
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#### *property* abc(*: list[float* )
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#### *property* abc( *: list[float* )
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Returns the lattice lengths.
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#### *property* fit_lattice(*: boo* )
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#### *property* fit_lattice( *: boo* )
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Returns whether the lattice fits any crystal system.
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#### *property* lattice(*: Lattic* )
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#### *property* lattice( *: Lattic* )
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Returns the lattice.
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– formation energy (Y). Allows for constant-time appends while
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ensuring no duplicates are added.
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#### *property* bounds(*: ndarra* )
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#### *property* bounds( *: ndarra* )
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Returns the search space of parameters.
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* **Parameters**
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**n_intervals** (*int*) – Number of intervals.
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#### *property* params(*: ndarra* )
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#### *property* params( *: ndarra* )
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Returns the parameters in target space.
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Empty the param, target of the space.
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#### *property* target(*: ndarra* )
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#### *property* target( *: ndarra* )
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Returns the target (i.e., formation energy) in target space.
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docs/maml.apps.gbe.md

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@@ -46,7 +46,7 @@ Dict representation of the GBond class.
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* **Return type**
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dict of {“loc_algo”
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#### *property* bond_matrix(*: ndarra* )
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#### *property* bond_matrix( *: ndarra* )
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The (padded) bond matrix.
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Returns: the mean_bl_chg
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#### *property* max_bl(*: floa* )
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#### *property* max_bl( *: floa* )
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The maximum bond length.
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#### *property* min_bl(*: floa* )
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#### *property* min_bl( *: floa* )
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The minimum bond length.
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:param inc_bulk_ref: whether to generate bulk reference
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> bulk reference: i.e. the entry of the origin bulk of the GB,
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> ```none
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> the rotation angle (theta) = 0, gb_energy = 0
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> ```

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