ASE Module
The ase.nf module supplies two boilerplate processes aseSP and aseMD that
be used to construct processes based on ASE. A typical usage of the module is to
supply a python script that defines the an ASE calculator object as the input,
and make the SP and MD computation with ASE. Those usage can be easily achieved
by the provided sp and md workflow. The DFTB+ module is an example of such
usage.
aseSP
The aseSP process perform
Channel specification
| Element | Type | i/o | Note |
|---|---|---|---|
name |
val |
in[0] |
an id to identify the process |
input |
path |
in[1] |
a python module with a calc object defined |
geo |
path |
in[2] |
a geometry file readable by ase.io.read |
aux |
path |
in[3] |
auxiliary file to be supplied |
name |
val |
out[0] |
same as input |
sp |
path |
out[1] |
single point label in xyz format [sp.xyz] |