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Merge branch 'develop' into new-computes

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Axel Kohlmeyer
2023-08-24 09:38:05 -04:00
parent 9ab79c745b f7656101a2
commit 2c897df841
104 changed files with 3859 additions and 3735 deletions
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doc/src/compute.rst
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@ -245,7 +245,7 @@ The individual style names on the :doc:`Commands compute <Commands_compute>` pag
* :doc:`ke/atom/eff <compute_ke_atom_eff>` - per-atom translational and radial kinetic energy in the electron force field model
* :doc:`ke/eff <compute_ke_eff>` - kinetic energy of a group of nuclei and electrons in the electron force field model
* :doc:`ke/rigid <compute_ke_rigid>` - translational kinetic energy of rigid bodies
* :doc:`local/comp/atom <compute_local_comp_atom>` - local composition for each atom
* :doc:`composition/atom <compute_composition_atom>` - local composition for each atom
* :doc:`mliap <compute_mliap>` - gradients of energy and forces with respect to model parameters and related quantities for training machine learning interatomic potentials
* :doc:`momentum <compute_momentum>` - translational momentum
* :doc:`msd <compute_msd>` - mean-squared displacement of group of atoms