Update `vasprun.converged_ionic` logic when `EDIFFG=0` #3765

matthewkuner · 2024-04-18T00:05:31Z

a new test for this has been added as well.

Summary by CodeRabbit

New Features
- Enhanced the convergence detection logic in relaxation runs to include scenarios where EDIFFG=0.
Tests
- Added a new test to ensure accurate handling of specific convergence scenarios in VASP simulations.

… where users set EDIFFG to 0

coderabbitai · 2024-04-18T00:05:46Z

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Walkthrough

The recent updates in the pymatgen library refine the logic for determining the convergence of ionic steps in VASP simulations. These changes incorporate handling EDIFFG=0 alongside existing criteria for IBRION=1 or IBRION=2, ensuring accurate convergence assessment in relaxation runs. A new test method validates these adjustments by checking ionic steps, final energy, and convergence status in a specific scenario.

Changes

File Path	Change Summary
`pymatgen/io/vasp/outputs.py`	Updated logic in `converged_ionic` method to consider `EDIFFG=0` alongside `IBRION` for convergence.
`tests/io/vasp/test_outputs.py`	Added `test_vasprun_ediffg_set_to_0` to validate a VaspRun scenario with specific convergence criteria.

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coderabbitai

Actionable comments posted: 1

coderabbitai · 2024-04-18T00:09:59Z

pymatgen/io/vasp/outputs.py

+                In case where EDIFFG=0, return True if the max ionic steps are reached.
        """
        nsw = self.parameters.get("NSW", 0)
+        ediffg = self.parameters.get("EDIFFG", 1)
        ibrion = self.parameters.get("IBRION", -1 if nsw in (-1, 0) else 0)
        if ibrion == 0:
            return nsw <= 1 or self.md_n_steps == nsw
+        if ibrion in [1,2] and ediffg == 0:
+            return nsw <= 1 or nsw == len(self.ionic_steps)


Refine the logic for handling EDIFFG=0 in converged_ionic method.

- if ibrion in [1,2] and ediffg == 0: - return nsw <= 1 or nsw == len(self.ionic_steps) + if ibrion in [1, 2]: + if ediffg == 0: + return nsw <= 1 or nsw == len(self.ionic_steps) + else: + return nsw <= 1 or len(self.ionic_steps) < nsw

This change ensures that the method handles cases where EDIFFG is not zero correctly, separating the logic for EDIFFG=0 and other values more clearly.

Committable suggestion

‼️ IMPORTANT
Carefully review the code before committing. Ensure that it accurately replaces the highlighted code, contains no missing lines, and has no issues with indentation.

Suggested change

In case where EDIFFG=0, return True if the max ionic steps are reached.

"""

nsw = self.parameters.get("NSW", 0)

ediffg = self.parameters.get("EDIFFG", 1)

ibrion = self.parameters.get("IBRION", -1 if nsw in (-1, 0) else 0)

if ibrion == 0:

return nsw <= 1 or self.md_n_steps == nsw

if ibrion in [1,2] and ediffg == 0:

return nsw <= 1 or nsw == len(self.ionic_steps)

In case where EDIFFG=0, return True if the max ionic steps are reached.

"""

nsw = self.parameters.get("NSW", 0)

ediffg = self.parameters.get("EDIFFG", 1)

ibrion = self.parameters.get("IBRION", -1 if nsw in (-1, 0) else 0)

if ibrion == 0:

return nsw <= 1 or self.md_n_steps == nsw

if ibrion in [1, 2]:

if ediffg == 0:

return nsw <= 1 or nsw == len(self.ionic_steps)

else:

return nsw <= 1 or len(self.ionic_steps) < nsw

matthewkuner · 2024-04-18T00:35:32Z

@janosh this is ready for merging

esoteric-ephemera · 2024-04-18T15:44:12Z

Just for context / documentation: the specific use case for EDIFFG = 0 is to ensure that a relaxation runs for NSW steps. In this case, the user isn't really worried about convergence wrt forces or energy differences, and @matthewkuner's solution prevents custodian from trying to correct the calc because Vasprun.converged_ionic = False. You can think about this as the non-AIMD way to generate a relaxation trajectory with DFT

Signed-off-by: Matthew Kuner <82329282+matthewkuner@users.noreply.github.com>

janosh

thanks @matthewkuner for this change and @esoteric-ephemera for the context! 👍

janosh · 2024-04-21T12:20:02Z

something wrong with the new test file it seems. can't be found for unknown reasons

Also see if file finding will be magically fixed. Praying for this Signed-off-by: Matthew Kuner <82329282+matthewkuner@users.noreply.github.com>

matthewkuner · 2024-04-23T22:06:33Z

closed in favor of #3783

(#3783) * init commit * add back type hints accidentally removed * pre-commit auto-fixes * Fix lobster test --------- Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com> Co-authored-by: esoteric-ephemera <aaron.kaplan.physics@gmail.com>

add in improved logic to vasprun.converged_ionic to account for cases…

2c3a925

… where users set EDIFFG to 0

matthewkuner requested review from shyuep, janosh and mkhorton as code owners April 18, 2024 00:05

coderabbitai bot reviewed Apr 18, 2024

View reviewed changes

compress new test file

799c69f

matthewkuner force-pushed the update_converged_ionic branch from d471345 to 799c69f Compare April 18, 2024 00:16

pre-commit auto-fixes

4ae2234

fix comment

7d2899b

Signed-off-by: Matthew Kuner <82329282+matthewkuner@users.noreply.github.com>

janosh added io Input/output functionality fix Bug fix PRs vasp Vienna Ab initio Simulation Package ecosystem Concerning the larger pymatgen ecosystem labels Apr 21, 2024

janosh enabled auto-merge (squash) April 21, 2024 10:05

janosh approved these changes Apr 21, 2024

View reviewed changes

janosh changed the title ~~Update logic in vasprun.converged_ionic to account for cases where users set EDIFFG to 0.~~ Update vasprun.converged_ionic logic when EDIFFG=0 Apr 21, 2024

janosh force-pushed the update_converged_ionic branch from 60e8a98 to 2330adb Compare April 21, 2024 12:04

add context from @esoteric-ephemera as inline comment

f1e9297

janosh force-pushed the update_converged_ionic branch from 2330adb to f1e9297 Compare April 21, 2024 12:11

Update test comment

3d695bd

Also see if file finding will be magically fixed. Praying for this Signed-off-by: Matthew Kuner <82329282+matthewkuner@users.noreply.github.com>

auto-merge was automatically disabled April 21, 2024 16:02
Head branch was pushed to by a user without write access

pre-commit-ci bot and others added 3 commits April 21, 2024 16:03

pre-commit auto-fixes

0ba1b9c

print path to test why file cannot be found

eb7132d

try removing test file

0f05ed2

matthewkuner force-pushed the update_converged_ionic branch from e10c93d to 0f05ed2 Compare April 23, 2024 18:00

try adding test file back

4889854

matthewkuner added a commit to matthewkuner/pymatgen that referenced this pull request Apr 23, 2024

attempt to redo PR materialsproject#3765

bd19aae

This was referenced Apr 23, 2024

Update vasprun.converged_ionic logic when EDIFFG=0, REDO of PR #3765 #3782

Closed

Update vasprun.converged_ionic logic when EDIFFG=0, REDO of PR #3765 #3783

Merged

matthewkuner closed this Apr 23, 2024

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Update `vasprun.converged_ionic` logic when `EDIFFG=0` #3765

Update `vasprun.converged_ionic` logic when `EDIFFG=0` #3765

matthewkuner commented Apr 18, 2024 •

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matthewkuner commented Apr 23, 2024

Update vasprun.converged_ionic logic when EDIFFG=0 #3765

Update vasprun.converged_ionic logic when EDIFFG=0 #3765

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matthewkuner commented Apr 23, 2024

Update `vasprun.converged_ionic` logic when `EDIFFG=0` #3765

Update `vasprun.converged_ionic` logic when `EDIFFG=0` #3765

matthewkuner commented Apr 18, 2024 •

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