Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Jump to bottom

Enable NEP interface #288

Draft
wants to merge 51 commits into
base: main
Choose a base branch
from
Draft

Enable NEP interface #288

wants to merge 51 commits into from

Conversation

naik-aakash
Copy link
Collaborator

@naik-aakash naik-aakash commented Dec 9, 2024 •
edited
Loading

This PR addresses #54 by adding the necessary functions needed for fitting NEP models and testing on github CI (we will mock NEP fits as fitting explicitly requires GPU)

Changes

  • Add calorine as dependency in pyproject.toml
  • Grouped some installation commands in Docker file
  • Added flexibility to MLIPFitMaker (eg:- users can now change labels used for training data; change was needed because nep executable can only read files with .xyz extension and needs xyz file to have specific labels)
  • Add nep_fitting function in src/autoplex/fitting/common/utils.py
  • Add NEP as option in MLIPFitMaker
  • Add NEP as option in phonon and RSS workflows
  • Revert GPUMD install in the dockerfile (NEP model training only works with a GPU > thus redundant)
  • Simulate calls to nep using pytest fixtures (add mock_nep in conftest.py)
  • Add tests

@naik-aakash naik-aakash changed the title Add dependencies to enable NEP interface Enable NEP interface Dec 9, 2024
@naik-aakash naik-aakash marked this pull request as draft December 9, 2024 08:58
@QuantumChemist
Copy link
Collaborator

Can you wait a bit with this until #280 is done? 😃

@naik-aakash
Copy link
Collaborator Author

Can you wait a bit with this until #280 is done? 😃

Yeah ofcourse, it is not priority now and I already intended to do this after #280 is merged. Thus have only added dependencies no code yet.

@naik-aakash naik-aakash added documentation Improvements or additions to documentation enhancement New feature or request dependencies Pull requests that update a dependency file labels Dec 10, 2024
@naik-aakash naik-aakash self-assigned this Dec 14, 2024
naik-aakash and others added 27 commits December 15, 2024 17:10
@naik-aakash
fix comment
898a927
@naik-aakash
write write_structures from calorine for format compatiblity
0484b5f
@naik-aakash
update tests
e9365ee
@naik-aakash
delete dummy test files
a42de60
@naik-aakash
add missing mean method
56c5f31
@naik-aakash
fix error metrics (last epoch loss of model)
8a7d27d
@naik-aakash
adapt NEP defaults to match recent publication
566bd0c
@naik-aakash
Merge branch 'autoatml:main' into nep_interface_prep
948c502
@naik-aakash
Merge branch 'main' into nep_interface_prep
aace131
@naik-aakash
Merge branch 'autoatml:main' into nep_interface_prep
5ee62b4
@naik-aakash
Merge branch 'autoatml:main' into nep_interface_prep
ca450d6
@naik-aakash
Merge branch 'autoatml:main' into nep_interface_prep
b757929
@naik-aakash
Merge branch 'autoatml:main' into nep_interface_prep
0fb2e5d
@naik-aakash
Merge branch 'main' into nep_interface_prep
ebdd8e0
@naik-aakash
add missing arg to failing test
56d1387
@naik-aakash
add mock_nep fixture
63c039f
@naik-aakash
add nep ref test data
e05d68f
@naik-aakash
enable nep MLIPFITMaker tests
85069d7
@naik-aakash
remove unused var
4790998
@naik-aakash
minor fixes to mock_nep
bfcfa68
@naik-aakash
enable MLFIPFit maker flow nep test and remove redundant test
04afd08
@naik-aakash
cleanup copy_nep_outputs
04300db
@naik-aakash
remove duplicate test data
ec70005
@naik-aakash
add NEP in CompleteDFTvsMLBenchmarkWorkflow maker
b37e35d
@naik-aakash
add temp test for nep potential with CompleteDFTvsMLBenchmarkWorkflow
00a7909
@naik-aakash
update test data
3526de6
@naik-aakash
minor doc-string updates
22169e0
QuantumChemist
QuantumChemist reviewed Jan 21, 2025
View reviewed changes
Copy link
Collaborator

@QuantumChemist QuantumChemist left a comment

Choose a reason for hiding this comment

The reason will be displayed to describe this comment to others. Learn more.

I don't see anything that needs to be improved 😃
Thank you also for making the part with the ref_names and the train/test file more flexible, as well as adding the mock_nep 👍🏻 💟

src/autoplex/auto/rss/jobs.py
@@ -54,7 +55,7 @@ def initial_rss(
force_max: float | None = None,
force_label: str = "REF_forces",
pre_database_dir: str | None = None,
mlip_type: str = "GAP",
mlip_type: Literal["GAP", "J-ACE", "NEP", "NEQUIP", "M3GNET", "MACE"] = "GAP",
Copy link
Collaborator

Choose a reason for hiding this comment

The reason will be displayed to describe this comment to others. Learn more.

this is a very nice idea

src/autoplex/fitting/common/flows.py
Comment on lines +381 to +383
ref_force_name=self.ref_force_name,
ref_energy_name=self.ref_energy_name,
ref_virial_name=self.ref_virial_name,
Copy link
Collaborator

Choose a reason for hiding this comment

The reason will be displayed to describe this comment to others. Learn more.

thanks for adding this!

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Reviewers

@QuantumChemist QuantumChemist QuantumChemist left review comments

At least 1 approving review is required to merge this pull request.

Assignees

@naik-aakash naik-aakash

Labels
dependencies Pull requests that update a dependency file documentation Improvements or additions to documentation enhancement New feature or request
Projects
None yet
Milestone
No milestone
Development

Successfully merging this pull request may close these issues.
2 participants
@naik-aakash @QuantumChemist