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Support Skala-1.0 functional#163

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copilot/support-skala-functional
Feb 11, 2026
Merged

Support Skala-1.0 functional#163
awvwgk merged 15 commits intomainfrom
copilot/support-skala-functional

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Copilot AI commented Feb 6, 2026 •
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Adds DFT-D3(BJ) dispersion correction support for the Skala-1.0 functional (same parameters as B3LYP) and fixes a Python build failure caused by a stale setuptools version constraint.

Skala-1.0 functional support

  • Add p_skala_df method ID with case("skala1.0") mapping (hyphens stripped by get_method_id)
  • D3(BJ) rational damping only — Skala does not support other D3 variants
  • Dedicated DOI (10.48550/arXiv.2506.14665) with full 25-author citation in both citation.f90 and parameters.toml
  • TOML key quoted as [parameter."skala-1.0"] to avoid subtable interpretation

Bug fix: get_method_id uninitialized variable

Initialize lc_method to blanks before the hyphen-stripping loop. Without this, method names containing hyphens (like skala-1.0) leave uninitialized trailing characters that break trim() and string comparison.

Python: replace deprecated pkg_resources import

test_library.py used pkg_resources.parse_version which was removed in setuptools 78+. Replaced with packaging.version.Version:

# Before
from pkg_resources import parse_version
assert parse_version(get_api_version()) == parse_version(__version__)

# After
from packaging.version import Version
assert Version(get_api_version()) == Version(__version__)

Python: remove setuptools version constraint

The setuptools<78 build-system constraint was added for the now-removed pkg_resources usage and was failing CI. Removed the cap — setuptools is still required (cffi's distutils_extension() returns a setuptools.Extension) but no longer needs a version ceiling.

Original prompt

This section details on the original issue you should resolve

<issue_title>Support Skala functional</issue_title>
<issue_description>* https://aka.ms/SkalaDFT

<agent_instructions>Implement Skala-1.0 with the same parameters as B3LYP</agent_instructions>

Comments on the Issue (you are @copilot in this section)

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Copilot AI and others added 2 commits February 6, 2026 14:00
@awvwgk
Add support for Skala functional with B3LYP parameters
b7afb8a 
Co-authored-by: awvwgk <28669218+awvwgk@users.noreply.github.com>
@awvwgk
Remove accidentally committed wraplock file
d8ffafd 
Co-authored-by: awvwgk <28669218+awvwgk@users.noreply.github.com>
Copilot AI changed the title [WIP] Implement Skala functional with B3LYP parameters Support Skala functional Feb 6, 2026
Copilot AI requested a review from awvwgk February 6, 2026 14:04
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awvwgk commented Feb 6, 2026

@copilot Skala only support D3(BJ) and not other D3 variants.

@awvwgk awvwgk marked this pull request as ready for review February 6, 2026 14:33
Copilot AI and others added 2 commits February 6, 2026 14:34
@awvwgk
Restrict Skala functional to D3(BJ) only
6d1552f 
Co-authored-by: awvwgk <28669218+awvwgk@users.noreply.github.com>
@awvwgk
Remove build artifact subprojects/.wraplock
2559f0b 
Co-authored-by: awvwgk <28669218+awvwgk@users.noreply.github.com>
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Copilot AI commented Feb 6, 2026

@copilot Skala only support D3(BJ) and not other D3 variants.

Restricted Skala to D3(BJ) only in commit 6d1552f. Removed p_skala_df from the zero, BJM, zeroM, and OP damping case statements in param.f90, kept only d3.bj in parameters.toml, and removed "skala" from the non-BJ test lists.

awvwgk
awvwgk reviewed Feb 6, 2026
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Comment thread assets/parameters.toml Outdated
Copilot AI and others added 2 commits February 6, 2026 14:44
@awvwgk
Use Skala preprint DOI and add citation entry
bf62766 
Co-authored-by: awvwgk <28669218+awvwgk@users.noreply.github.com>
@awvwgk
Remove build artifact subprojects/.wraplock
5174481 
Co-authored-by: awvwgk <28669218+awvwgk@users.noreply.github.com>
Copilot AI requested a review from awvwgk February 6, 2026 14:44
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codecov bot commented Feb 6, 2026 •
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Codecov Report

❌ Patch coverage is 40.00000% with 3 lines in your changes missing coverage. Please review.
✅ Project coverage is 66.32%. Comparing base (2ec0e33) to head (0af31f7).
⚠️ Report is 1 commits behind head on main.

Files with missing lines Patch % Lines
src/dftd3/param.f90 50.00% 0 Missing and 2 partials ⚠️
src/dftd3/citation.f90 0.00% 1 Missing ⚠️
Additional details and impacted files 
@@            Coverage Diff             @@
##             main     #163      +/-   ##
==========================================
- Coverage   66.34%   66.32%   -0.03%     
==========================================
  Files          33       33              
  Lines        4627     4632       +5     
  Branches     1608     1612       +4     
==========================================
+ Hits         3070     3072       +2     
- Misses        637      638       +1     
- Partials      920      922       +2

☔ View full report in Codecov by Sentry.
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@awvwgk awvwgk requested a review from Copilot February 6, 2026 17:23
Copilot AI reviewed Feb 6, 2026
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Pull request overview

Adds support for the Skala functional to the DFT-D3 parameter stack (primarily D3(BJ)), including parameter lookup, DOI plumbing, and test coverage.

Changes:

  • Introduce a new Skala method ID and map "skala" to D3(BJ) rational damping parameters.
  • Add a Skala DOI constant and include Skala parameter + citation entries in the TOML parameter database.
  • Extend unit tests to include "skala" in the D3(BJ) and D3(BJ)-ATM test method lists.

Reviewed changes

Copilot reviewed 4 out of 4 changed files in this pull request and generated 2 comments.

File Description
src/dftd3/param.f90 Adds p_skala_df, "skala" mapping, and a dedicated D3(BJ) parameter case using doi_skala.
src/dftd3/citation.f90 Adds doi_skala constant to the citation module’s exported DOI list.
assets/parameters.toml Adds [parameter.skala] D3(BJ) entry and a new Skala citation record keyed by the arXiv DOI.
test/unit/test_param.f90 Includes "skala" in BJ and BJ-ATM unit test method lists with corresponding reference energies.

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Comment thread src/dftd3/citation.f90
Comment thread assets/parameters.toml
@awvwgk
Add get_citation case for doi_skala and complete TOML citation fields
a1b67ef 
Co-authored-by: awvwgk <28669218+awvwgk@users.noreply.github.com>
Copilot AI requested a review from awvwgk February 6, 2026 18:30
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awvwgk commented Feb 11, 2026

@copilot specify skala with version number, i.e. skala-1.0 instead of just skala as future versions might differ in D3 settings.

@awvwgk
Rename skala to skala-1.0 and fix lc_method initialization in get_met…
fd055f5 
…hod_id

Co-authored-by: awvwgk <28669218+awvwgk@users.noreply.github.com>
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Copilot AI commented Feb 11, 2026

@copilot specify skala with version number, i.e. skala-1.0 instead of just skala as future versions might differ in D3 settings.

Renamed to skala-1.0 everywhere in fd055f5. Also initialized lc_method in get_method_id to fix a latent bug where hyphen-stripping left uninitialized characters in the comparison string.

Copilot AI requested a review from awvwgk February 11, 2026 07:59
awvwgk
awvwgk reviewed Feb 11, 2026
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Copilot AI requested a review from awvwgk February 11, 2026 08:04
Copilot stopped work on behalf of awvwgk due to an error February 11, 2026 09:45
The session was cancelled by the user.
@awvwgk
Fix pkg_resources import error: use packaging.version and constrain s…
824012a 
…etuptools<78

Co-authored-by: awvwgk <28669218+awvwgk@users.noreply.github.com>
Copilot AI changed the title Support Skala functional Fix pkg_resources ImportError in Python tests and constrain setuptools Feb 11, 2026
@awvwgk awvwgk changed the title Fix pkg_resources ImportError in Python tests and constrain setuptools Support Skala functional Feb 11, 2026
Copilot AI and others added 2 commits February 11, 2026 10:13
@awvwgk
Plan: remove setuptools version constraint
6aa8d07 
Co-authored-by: awvwgk <28669218+awvwgk@users.noreply.github.com>
@awvwgk
Remove setuptools version constraint, no longer needed after pkg_reso…
0af31f7 
…urces removal

Co-authored-by: awvwgk <28669218+awvwgk@users.noreply.github.com>
Copilot AI changed the title Support Skala functional Support Skala-1.0 functional and fix Python build dependencies Feb 11, 2026
Copilot AI requested a review from awvwgk February 11, 2026 10:14
@awvwgk awvwgk changed the title Support Skala-1.0 functional and fix Python build dependencies Support Skala-1.0 functional Feb 11, 2026
@awvwgk awvwgk merged commit 128c4f3 into main Feb 11, 2026
38 of 41 checks passed
@awvwgk awvwgk deleted the copilot/support-skala-functional branch February 11, 2026 10:23
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Support Skala functional

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