CHANGELOG

v1.2.5 (2026-05-25)

v1.2.4 (2026-05-25)

Bug Fixes

  • Remove generated attestations to circumvent errors in uploading to pypi (183e9e1)

v1.2.3 (2026-05-25)

Bug Fixes

  • Fix syntax error in ci-cd.yml (2fd6ba8)

  • Specify environment for testpypi and pypi (254725c)

Build System

  • Switch to trust publisher (48012a2)

Chores

  • Upgrade actions versions (20396b9)

v1.2.2 (2026-05-25)

Bug Fixes

  • Remove dist directory before building (06d8871)

Chores

  • Update argument to address deprecation warning in ci-cd.yml (4e69230)

v1.2.1 (2026-05-25)

Refactoring

  • Refine comments in ci-cd.yml for consistency across projects (b4cf93f)

v1.2.0 (2026-05-25)

Performance Improvements

  • Reduce redundancy in ci-cd.yml (30a433b)

v1.1.4 (2026-05-25)

Features

  • Add Dependabot auto-merge workflow (1a75c9c)

v1.1.3 (2026-05-25)

Bug Fixes

  • Use sudo to remove distribution directory before building (853dbc8)

v1.1.2 (2026-05-25)

Bug Fixes

  • Add requirements for Sphinx (d62c07f)

  • Correct import path for genExampleXYZs in example notebook (9e3b20b)

  • Ensure clean build directory before distribution (4dba26f)

v1.1.1 (2026-05-26)

Chores

  • Manual version bump to 1.1.1 for testing (49a43ab)

v1.1.0 (2026-05-25)

Build System

  • Add environment variable for Node.js actions and install uv in CI workflow (237a5c5)

  • Add semantic release configuration for Sphinx and commit parser options (3a6de56)

  • Add step to test installation from TestPyPI before publishing to PyPI (5ac5cbf)

  • Replace Poetry by uv (32b5a87)

  • Update CI/CD workflow to streamline package publishing process (4193654)

  • Update CI/CD workflow to use latest actions and improve dependency management (a303b9f)

  • Update dependencies and remove setup.py in favor of pyproject.toml (33700ae)

  • Update project metadata and CI configuration for improved package management (05f0fa5)

  • Update Read the Docs configuration for Python and OS versions (7f0a41d)

  • deps-dev: Bump gitpython from 3.1.41 to 3.1.50 (a9ac96b)

Bumps gitpython from 3.1.41 to 3.1.50. - Release notes - Changelog - Commits

— updated-dependencies: - dependency-name: gitpython dependency-version: 3.1.50

dependency-type: indirect

…

Signed-off-by: dependabot[bot] support@github.com

  • deps-dev: Bump idna from 3.7 to 3.15 (42d1e44)

Bumps idna from 3.7 to 3.15. - Release notes - Changelog - Commits

— updated-dependencies: - dependency-name: idna dependency-version: ‘3.15’

dependency-type: indirect

…

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  • deps-dev: Bump jupyter-server from 2.11.2 to 2.18.0 (41d6145)

Bumps jupyter-server from 2.11.2 to 2.18.0. - Release notes - Changelog - Commits

— updated-dependencies: - dependency-name: jupyter-server dependency-version: 2.18.0

dependency-type: indirect

…

Signed-off-by: dependabot[bot] support@github.com

  • deps-dev: Bump mistune from 3.0.1 to 3.2.1 (ea8a9b7)

Bumps mistune from 3.0.1 to 3.2.1. - Release notes - Changelog - Commits

— updated-dependencies: - dependency-name: mistune dependency-version: 3.2.1

dependency-type: indirect

…

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  • deps-dev: Bump nbconvert from 7.17.0 to 7.17.1 (c7c7443)

Bumps nbconvert from 7.17.0 to 7.17.1. - Release notes - Changelog - Commits

— updated-dependencies: - dependency-name: nbconvert dependency-version: 7.17.1

dependency-type: indirect

…

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  • deps-dev: Bump nbconvert from 7.6.0 to 7.17.0 (d89da38)

Bumps nbconvert from 7.6.0 to 7.17.0. - Release notes - Changelog - Commits

— updated-dependencies: - dependency-name: nbconvert dependency-version: 7.17.0

dependency-type: indirect

…

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  • deps-dev: Bump pygments from 2.15.1 to 2.20.0 (dad1e88)

Bumps pygments from 2.15.1 to 2.20.0. - Release notes - Changelog - Commits

— updated-dependencies: - dependency-name: pygments dependency-version: 2.20.0

dependency-type: indirect

…

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  • deps-dev: Bump tornado from 6.5.1 to 6.5.5 (58dece7)

Bumps tornado from 6.5.1 to 6.5.5. - Changelog - Commits

— updated-dependencies: - dependency-name: tornado dependency-version: 6.5.5

dependency-type: indirect

…

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  • deps-dev: Bump urllib3 from 2.5.0 to 2.6.3 (645a28a)

Bumps urllib3 from 2.5.0 to 2.6.3. - Release notes - Changelog - Commits

— updated-dependencies: - dependency-name: urllib3 dependency-version: 2.6.3

dependency-type: indirect

…

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  • deps-dev: Bump wheel from 0.40.0 to 0.46.2 (09884f7)

Bumps wheel from 0.40.0 to 0.46.2. - Release notes - Changelog - Commits

— updated-dependencies: - dependency-name: wheel dependency-version: 0.46.2

dependency-type: indirect

…

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Documentation

  • Add instructions to facilitate AI assistance (d72b4b1)

  • Update credits and contact information in README (f2276e1)

  • Update Read the Docs configuration (20112f7)

Features

  • Refactored monolithic scripts into reusable functions and classes (fe6f353)

Refactoring

Testing

v1.0.22 (2025-07-29)

Build System

  • deps-dev: Bump urllib3 from 2.2.2 to 2.5.0 (d641a8c)

Bumps urllib3 from 2.2.2 to 2.5.0. - Release notes - Changelog - Commits

— updated-dependencies: - dependency-name: urllib3 dependency-version: 2.5.0

dependency-type: indirect

…

Signed-off-by: dependabot[bot] support@github.com

v1.0.21 (2025-06-10)

Build System

  • deps-dev: Bump requests from 2.32.0 to 2.32.4 (bafe411)

Bumps requests from 2.32.0 to 2.32.4. - Release notes - Changelog - Commits

— updated-dependencies: - dependency-name: requests dependency-version: 2.32.4

dependency-type: indirect

…

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v1.0.20 (2025-06-10)

Build System

  • deps-dev: Bump tornado from 6.4.2 to 6.5.1 (2ac55d3)

Bumps tornado from 6.4.2 to 6.5.1. - Changelog - Commits

— updated-dependencies: - dependency-name: tornado dependency-version: 6.5.1

dependency-type: indirect

…

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v1.0.19 (2025-05-20)

Build System

  • deps-dev: Bump setuptools from 70.0.0 to 78.1.1 (4b45a10)

Bumps setuptools from 70.0.0 to 78.1.1. - Release notes - Changelog - Commits

— updated-dependencies: - dependency-name: setuptools dependency-version: 78.1.1

dependency-type: indirect

…

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v1.0.18 (2025-04-01)

Build System

  • deps-dev: Bump jinja2 from 3.1.5 to 3.1.6 (dad4370)

Bumps jinja2 from 3.1.5 to 3.1.6. - Release notes - Changelog - Commits

— updated-dependencies: - dependency-name: jinja2 dependency-type: indirect

…

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v1.0.17 (2025-01-06)

Build System

  • deps-dev: Bump jinja2 from 3.1.4 to 3.1.5 (9487ae7)

Bumps jinja2 from 3.1.4 to 3.1.5. - Release notes - Changelog - Commits

— updated-dependencies: - dependency-name: jinja2 dependency-type: indirect

…

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v1.0.16 (2024-11-22)

Build System

  • deps-dev: Bump tornado from 6.4.1 to 6.4.2 (c89f08d)

Bumps tornado from 6.4.1 to 6.4.2. - Changelog - Commits

— updated-dependencies: - dependency-name: tornado dependency-type: indirect

…

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v1.0.15 (2024-10-07)

Build System

  • deps-dev: Bump cryptography from 42.0.4 to 43.0.1 (b153ca5)

Bumps cryptography from 42.0.4 to 43.0.1. - Changelog - Commits

— updated-dependencies: - dependency-name: cryptography dependency-type: indirect

…

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v1.0.14 (2024-07-16)

Build System

  • deps-dev: Bump setuptools from 68.0.0 to 70.0.0 (68814e7)

Bumps setuptools from 68.0.0 to 70.0.0. - Release notes - Changelog - Commits

— updated-dependencies: - dependency-name: setuptools dependency-type: indirect

…

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v1.0.13 (2024-07-10)

Build System

  • deps-dev: Bump zipp from 3.15.0 to 3.19.1 (5f85adf)

Bumps zipp from 3.15.0 to 3.19.1. - Release notes - Changelog - Commits

— updated-dependencies: - dependency-name: zipp dependency-type: indirect

…

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v1.0.12 (2024-07-06)

Build System

  • deps-dev: Bump certifi from 2023.7.22 to 2024.7.4 (9a3857c)

Bumps certifi from 2023.7.22 to 2024.7.4. - Commits

— updated-dependencies: - dependency-name: certifi dependency-type: indirect

…

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v1.0.11 (2024-06-17)

Build System

  • deps-dev: Bump urllib3 from 2.0.7 to 2.2.2 (cc5f9b2)

Bumps urllib3 from 2.0.7 to 2.2.2. - Release notes - Changelog - Commits

— updated-dependencies: - dependency-name: urllib3 dependency-type: indirect

…

Signed-off-by: dependabot[bot] support@github.com

v1.0.10 (2024-06-07)

Build System

  • deps-dev: Bump tornado from 6.3.3 to 6.4.1 (d67b8b9)

Bumps tornado from 6.3.3 to 6.4.1. - Changelog - Commits

— updated-dependencies: - dependency-name: tornado dependency-type: indirect

…

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v1.0.9 (2024-05-21)

v1.0.8 (2024-05-07)

Build System

  • deps-dev: Bump jinja2 from 3.1.3 to 3.1.4 (4bc8e1c)

Bumps jinja2 from 3.1.3 to 3.1.4. - Release notes - Changelog - Commits

— updated-dependencies: - dependency-name: jinja2 dependency-type: indirect

…

Signed-off-by: dependabot[bot] support@github.com

v1.0.7 (2024-05-03)

Build System

  • deps-dev: Bump tqdm from 4.65.0 to 4.66.3 (a128575)

Bumps tqdm from 4.65.0 to 4.66.3. - Release notes - Commits

— updated-dependencies: - dependency-name: tqdm dependency-type: indirect

…

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v1.0.6 (2024-04-12)

Build System

  • deps-dev: Bump idna from 3.4 to 3.7 (1c2ca89)

Bumps idna from 3.4 to 3.7. - Release notes - Changelog - Commits

— updated-dependencies: - dependency-name: idna dependency-type: indirect

…

Signed-off-by: dependabot[bot] support@github.com

v1.0.5 (2024-04-08)

Build System

  • deps: Bump pillow from 10.2.0 to 10.3.0 (6df120a)

Bumps pillow from 10.2.0 to 10.3.0. - Release notes - Changelog - Commits

— updated-dependencies: - dependency-name: pillow dependency-type: indirect

…

Signed-off-by: dependabot[bot] support@github.com

v1.0.4 (2024-02-21)

Build System

  • deps-dev: Bump cryptography from 42.0.2 to 42.0.4 (3ed2030)

Bumps cryptography from 42.0.2 to 42.0.4. - Changelog - Commits

— updated-dependencies: - dependency-name: cryptography dependency-type: indirect

…

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v1.0.3 (2024-02-17)

Build System

  • deps-dev: Bump cryptography from 42.0.0 to 42.0.2 (5059f06)

Bumps cryptography from 42.0.0 to 42.0.2. - Changelog - Commits

— updated-dependencies: - dependency-name: cryptography dependency-type: indirect

…

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v1.0.2 (2024-02-06)

Documentation

v1.0.1 (2024-02-06)

Bug Fixes

  • BTK: Explained abbreviation (8f119f6)

BREAKING CHANGE: testing python-semantic-release.

BREAKING CHANGES

  • BTK: Testing python-semantic-release.

v0.4.15 (2024-02-06)

Build System

  • deps-dev: Bump cryptography from 41.0.6 to 42.0.0 (7433f42)

Bumps cryptography from 41.0.6 to 42.0.0. - Changelog - Commits

— updated-dependencies: - dependency-name: cryptography dependency-type: indirect

…

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v0.4.14 (2024-02-05)

v0.4.13 (2024-01-23)

Build System

  • deps: Bump pillow from 10.0.1 to 10.2.0 (ff093b9)

Bumps pillow from 10.0.1 to 10.2.0. - Release notes - Changelog - Commits

— updated-dependencies: - dependency-name: pillow dependency-type: indirect

…

Signed-off-by: dependabot[bot] support@github.com

v0.4.12 (2024-01-11)

Build System

  • deps-dev: Bump gitpython from 3.1.37 to 3.1.41 (a272c38)

Bumps gitpython from 3.1.37 to 3.1.41. - Release notes - Changelog - Commits

— updated-dependencies: - dependency-name: gitpython dependency-type: indirect

…

Signed-off-by: dependabot[bot] support@github.com

  • deps-dev: Bump jinja2 from 3.1.2 to 3.1.3 (0a8290e)

Bumps jinja2 from 3.1.2 to 3.1.3. - Release notes - Changelog - Commits

— updated-dependencies: - dependency-name: jinja2 dependency-type: indirect

…

Signed-off-by: dependabot[bot] support@github.com

v0.4.11 (2024-01-10)

Build System

  • deps: Bump fonttools from 4.40.0 to 4.43.0 (5fa6689)

Bumps fonttools from 4.40.0 to 4.43.0. - Release notes - Changelog - Commits

— updated-dependencies: - dependency-name: fonttools dependency-type: indirect

…

Signed-off-by: dependabot[bot] support@github.com

v0.4.10 (2023-12-13)

Build System

  • deps-dev: Bump cryptography from 41.0.4 to 41.0.6 (c8f9260)

Bumps cryptography from 41.0.4 to 41.0.6. - Changelog - Commits

— updated-dependencies: - dependency-name: cryptography dependency-type: indirect

…

Signed-off-by: dependabot[bot] support@github.com

  • deps-dev: Bump jupyter-server from 2.7.2 to 2.11.2 (75758a7)

Bumps jupyter-server from 2.7.2 to 2.11.2. - Release notes - Changelog - Commits

— updated-dependencies: - dependency-name: jupyter-server dependency-type: indirect

…

Signed-off-by: dependabot[bot] support@github.com

v0.4.9 (2023-11-01)

Build System

  • deps-dev: Bump gitpython from 3.1.35 to 3.1.37 (fd24159)

Bumps gitpython from 3.1.35 to 3.1.37. - Release notes - Changelog - Commits

— updated-dependencies: - dependency-name: gitpython dependency-type: indirect

…

Signed-off-by: dependabot[bot] support@github.com

  • deps-dev: Bump urllib3 from 2.0.6 to 2.0.7 (99eb713)

Bumps urllib3 from 2.0.6 to 2.0.7. - Release notes - Changelog - Commits

— updated-dependencies: - dependency-name: urllib3 dependency-type: indirect

…

Signed-off-by: dependabot[bot] support@github.com

v0.4.8 (2023-10-05)

Build System

  • deps: Bump pillow from 9.5.0 to 10.0.1 (63be31b)

Bumps pillow from 9.5.0 to 10.0.1. - Release notes - Changelog - Commits

— updated-dependencies: - dependency-name: pillow dependency-type: indirect

…

Signed-off-by: dependabot[bot] support@github.com

  • deps-dev: Bump urllib3 from 2.0.3 to 2.0.6 (251863e)

Bumps urllib3 from 2.0.3 to 2.0.6. - Release notes - Changelog - Commits

— updated-dependencies: - dependency-name: urllib3 dependency-type: indirect

…

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v0.4.7 (2023-09-22)

Build System

  • deps-dev: Bump gitpython from 3.1.32 to 3.1.35 (4b49098)

Bumps gitpython from 3.1.32 to 3.1.35. - Release notes - Changelog - Commits

— updated-dependencies: - dependency-name: gitpython dependency-type: indirect

…

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v0.4.6 (2023-09-22)

Build System

  • deps-dev: Bump cryptography from 41.0.3 to 41.0.4 (fa1c3ac)

Bumps cryptography from 41.0.3 to 41.0.4. - Changelog - Commits

— updated-dependencies: - dependency-name: cryptography dependency-type: indirect

…

Signed-off-by: dependabot[bot] support@github.com

  • deps-dev: Bump gitpython from 3.1.32 to 3.1.34 (1ccb0ec)

Bumps gitpython from 3.1.32 to 3.1.34. - Release notes - Changelog - Commits

— updated-dependencies: - dependency-name: gitpython dependency-type: indirect

…

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v0.4.5 (2023-09-05)

Build System

  • deps-dev: Bump jupyter-server from 2.6.0 to 2.7.2 (923172d)

Bumps jupyter-server from 2.6.0 to 2.7.2. - Release notes - Changelog - Commits

— updated-dependencies: - dependency-name: jupyter-server dependency-type: indirect

…

Signed-off-by: dependabot[bot] support@github.com

v0.4.4 (2023-08-24)

Build System

  • gitpython: Resolved dependabot alert (39b5008)

  • tornado: Resolved dependabot alert (53cc294)

v0.4.3 (2023-08-17)

Build System

  • readthedocs: Resolved build.image deprecation issue (bfe1775)

Documentation

  • init.py: Fixed implicit name issue on readthedocs (544b5bf)

  • example: Updated example files (f0305a4)

v0.4.2 (2023-08-04)

Build System

  • poetry.lock: Resolved dependencies vulnerabilities (6ed7085)

v0.4.1 (2023-07-08)

v0.4.0 (2023-07-08)

Documentation

  • example: Updated examples (17c9eef)

  • readme: Updated example usage in readme (5edf801)

Refactoring

  • constants: Adjusted default values for GOVF in constants.py (deb5ce7)

v0.3.1 (2023-07-08)

Documentation

  • qmcalc: Made qmcalc functions more verbose and adjusted default values (ac79de3)

Features

  • Updated example xyz files and added their Gaussian outputs (33671b8)

Refactoring

  • tabulate: Renamed variables and functions in tabulate.py (8b61893)

Testing

  • Updated unit tests based on new qmcalc functions (fe65764)

v0.3.0 (2023-07-07)

Build System

  • Removed old staged-recipes/ (a4011ae)

  • conda-forge: Added new covdrugsim recipes (4f64c92)

Documentation

  • prepGaussian: Added docstrings to functions in prepGaussian.py (0661eb6)

Features

  • import: Allowed essential functions to be imported directly from package namespace (3ba99be)

  • qmcalc: Tidied up qmcalc functionalities (07d9e75)

Refactoring

  • Renamed variable names with underscores (8db8780)

Testing

  • Added tests for qmcalc functionalities (1da9944)

v0.2.0 (2023-07-05)

Features

  • tabulate: Renamed a function in tabulate.py (5e0c885)

  • tabulate: Renamed a function in tabulate.py (f608ca2)

v0.1.0 (2023-07-05)

Bug Fixes

  • Initialised cleaning of source code (1cab90f)

  • Renamed imports (6622212)

Build System

  • Added dev dependencies (c7d19fe)

  • Updated all build-related files (a151af1)

  • ci-cd: Updated ci-cd.yml (5ccf1ec)

Documentation

  • Created docstrings for unitConv() (3037c64)

  • Updated readme and example (a1f88bf)

  • readme: Updated readme (5869e60)

  • readme: Updated readme (720b38c)

Features

  • Attempt to fix PSR version problem (3607799)

  • conda-forge: Initialised publication to conda-forge (3c09d95)

Refactoring

  • Deleted redundant example files (e698fb3)

Testing

  • Added unit test for E_unit_conv() (6e380be)

  • Updated tests/ directory (9e09974)