DFT Notes

[ryanmrichard]

Is this pull request associated with an issue(s)?
No.

Description
Adds some notes that walk through recasting DFT as a sparse map problem. Such a problem should map better to tensor algebra.

TODOs
None. R2g.

[ryanmrichard]

@jwaldrop107, so the pre-commit I have installed locally adds a blank line to the end of the file, but the pre-commit on GitHub seems to not want it there (as long as the file ends in a newline character I don't really care if it's there or not). How do I proceed?

[jwaldrop107]

@ryanmrichard when I run the pre-commit hooks locally, I'm seeing the same issue that's being returned in the actions, which is an extra whitespace character at the end of docs/README.md line 17. Maybe try uninstalling the pre-commit hooks, check that your config file is the most recent, and then reinstall the hooks.

[ryanmrichard]

I checked pre-commit-config repo was up to date, deleted my virtual environment, reinstalled pre-commit, ran:

pre-commit uninstall -t pre-commit -t pre-merge-commit -t pre-push -t prepare-commit-msg -t commit-msg -t post-commit -t post-checkout -t post-merge -t post-rewrite

(found that here) in the SCF repo. Then ran:

pre-commit install -c /Users/rrichard/workspaces/nwchemex/pre-commit-config/.pre-commit-config.yaml

To reinstall the hooks and get the same behavior (adds the whitespace back in).

FWIW, my config file:

# Copyright 2025 NWChemEx-Project
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
# You may obtain a copy of the License at
#
# http://www.apache.org/licenses/LICENSE-2.0
#
# Unless required by applicable law or agreed to in writing, software
# distributed under the License is distributed on an "AS IS" BASIS,
# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
# See the License for the specific language governing permissions and
# limitations under the License.

repos:
  - repo: https://github.com/pre-commit/pre-commit-hooks
    rev: v5.0.0
    hooks:
      - id: trailing-whitespace
      - id: check-added-large-files
      - id: check-ast
      - id: check-json
      - id: check-merge-conflict
      - id: check-xml
      - id: check-yaml
      - id: debug-statements
      - id: end-of-file-fixer
      - id: requirements-txt-fixer
      - id: mixed-line-ending
        args: ["--fix=auto"]
  - repo: https://github.com/psf/black
    rev: 23.11.0
    hooks:
    - id: black
      language_version: python3
      args: ["--line-length=79"]
  - repo: https://github.com/pycqa/isort
    rev: 5.12.0
    hooks:
    - id: isort
      args: ["--profile", "black", "--filter-files", "--multi-line", "3", "--line-length", "79"]
  - repo: https://github.com/PyCQA/flake8
    rev: 6.1.0
    hooks:
    - id: flake8
      args: ["--max-line-length=88"]
  - repo: https://github.com/cpp-linter/cpp-linter-hooks
    rev: v1.0.0
    hooks:
      - id: clang-format
        args: [--style=file]
  - repo: local
    hooks:
      - id: license-eye
        name: license-eye
        additional_dependencies:
          - github.com/apache/skywalking-eyes/cmd/[email protected]
        entry: license-eye header fix --verbosity error
        language: golang
        pass_filenames: false
  # - repo: https://github.com/cheshirekow/cmake-format-precommit
  #   rev: v0.6.13
  #   hooks:
  #     - id: cmake-format

[github-actions]

🚀 [bumpr] Bumped!
New version:v0.0.31
Changes:v0.0.30...v0.0.31