ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

Minor edits

Browse Source
This commit is contained in:
Aidan Thompson
2021-05-25 14:51:55 -06:00
parent a50c980595
commit c55997abca
2 changed files with 3 additions and 4 deletions
Download Patch File Download Diff File Expand all files Collapse all files

2
doc/src/Build_development.rst
View File

@ -28,7 +28,7 @@ variable VERBOSE set to 1:
----------
.. _clang-tidy
.. _clang-tidy:
Enable static code analysis with clang-tidy
-------------------------------------------

5
doc/src/pair_hdnnp.rst
View File

@ -76,7 +76,7 @@ types, the command
maps atom types 1 and 2 to the element "H", type 3 to "O" and type 4 is not mapped
(indicated by NULL). Atoms mapped to NULL are ignored by the HDNNP calculation,
i.e. they do not contribute in any way to the evaluation of HDNNP energies and forces.
This may be useful in a setup with :doc: `hybrid pair styles <pair_hybrid>`.
This may be useful in a setup with :doc:`hybrid pair styles <pair_hybrid>`.
----
@ -108,8 +108,7 @@ warning may look like this:
### NNP EXTRAPOLATION WARNING ### STRUCTURE: 0 ATOM: 119 ELEMENT: Cu SYMFUNC: 32 TYPE: 3 VALUE: 2.166E-02 MIN: 2.003E-05 MAX: 1.756E-02
stating that the value 2.166E-02 of symmetry function 32 of type 3 (angular
narrow), element Cu (see the log file for a symmetry function listing) was out
stating that the value 2.166E-02 of symmetry function 32 of type 3 (Narrow Angular symmetry function), element Cu (see the log file for a symmetry function listing) was out
of bounds (maximum in ``scaling.data`` is 1.756E-02) for atom 119. Here, the
atom index refers to the LAMMPS tag (global index) and the structure index is
used to print out the MPI rank the atom belongs to.