Add param_array to CPPExternalPotential #1608
Merged
Conversation
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
tcmoore3
requested review from
joaander and
vyasr
and removed request for
a team
|
pre-commit.ci autofix |
for more information, see https://pre-commit.ci
tcmoore3
requested review from
joaander,
a team and
Tobias-Dwyer
and removed request for
a team
joaander
requested changes
Aug 22, 2023
| @@ -10,17 +10,13 @@ | |||
| # check if llvm_enabled | |||
| llvm_disabled = not hoomd.version.llvm_enabled | |||
|
|
|||
| valid_constructor_args = [dict(code='return -1;')] | |||
| valid_constructor_args = [dict(code='return -1;', param_array=[1])] | |||
There was a problem hiding this comment.
Also test with no param_arary to ensure that the existing API functions.
| @@ -175,7 +198,8 @@ def test_electric_field(device, orientations, charge, result, | |||
|
|
|||
| sim = simulation_factory(two_particle_snapshot_factory()) | |||
|
|
|||
| ext = hoomd.hpmc.external.user.CPPExternalPotential(code=electric_field) | |||
| ext = hoomd.hpmc.external.user.CPPExternalPotential(code=electric_field, | |||
| param_array=[0]) | |||
There was a problem hiding this comment.
This code doesn't use param_array. It should remain unchanged and should continue to function.
hoomd/hpmc/external/user.py
Outdated
| @@ -76,7 +85,7 @@ class CPPExternalPotential(ExternalField): | |||
|
|
|||
| gravity_code = "return r_i.z + box.getL().z/2;" | |||
| gravity = hoomd.hpmc.external.user.CPPExternalPotential( | |||
| code=gravity_code) | |||
| code=gravity_code, param_array=[]) | |||
There was a problem hiding this comment.
Suggested change
| code=gravity_code, param_array=[]) | |
| code=gravity_code) |
The user should not need to explicitly set param_array=[]. Doing so will break all existing scripts that use `CPPExternalPotential).
Also, update this example to run successfully in Sybil.
Co-authored-by: Joshua A. Anderson <joaander@umich.edu>
joaander
added
the
validate
Tobias-Dwyer
approved these changes
Sep 7, 2023
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
Add this suggestion to a batch that can be applied as a single commit.
This suggestion is invalid because no changes were made to the code.
Suggestions cannot be applied while the pull request is closed.
Suggestions cannot be applied while viewing a subset of changes.
Only one suggestion per line can be applied in a batch.
Add this suggestion to a batch that can be applied as a single commit.
Applying suggestions on deleted lines is not supported.
You must change the existing code in this line in order to create a valid suggestion.
Outdated suggestions cannot be applied.
This suggestion has been applied or marked resolved.
Suggestions cannot be applied from pending reviews.
Suggestions cannot be applied on multi-line comments.
Suggestions cannot be applied while the pull request is queued to merge.
Suggestion cannot be applied right now. Please check back later.
Description
Adds variable parameters to
hpmc.external.user.CPPExternalPotential, directly analogous to theparam_arrays in thehpmc.pair.userclasses.This is technically an API-breaking change suited for a major release, but there is a clear warning in the python class documentation that this feature is experimental.
Motivation and context
Can change parameters in the external potential function.
How has this been tested?
The existing tests pass, and I have been using it in exploratory simulations for research. I haven't yet, but I will add a more direct unit test of changing the values in
param_array.Change log
Checklist:
sphinx-doc/credits.rst) in the pull request source branch.