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"Philipp Rehner "] edition = "2018" rust-version = "1.53" diff --git a/docs/conf.py b/docs/conf.py index 547e838d9..88d7c6158 100644 --- a/docs/conf.py +++ b/docs/conf.py @@ -12,7 +12,7 @@ project = 'feos' copyright = '2021, Gernot Bauer, Philipp Rehner' author = 'Gernot Bauer, Philipp Rehner' -release = '0.1.0' +release = '0.1.1' extensions = [ 'sphinx.ext.autodoc', diff --git a/src/lib.rs b/src/lib.rs index 03037cba8..1b2250a73 100644 --- a/src/lib.rs +++ b/src/lib.rs @@ -19,6 +19,11 @@ pub fn feos(py: Python<'_>, m: &PyModule) -> PyResult<()> { py.run( "\ import sys +quantity.SINumber.__module__ = 'feos.si' +quantity.SIArray1.__module__ = 'feos.si' +quantity.SIArray2.__module__ = 'feos.si' +quantity.SIArray3.__module__ = 'feos.si' +quantity.SIArray4.__module__ = 'feos.si' sys.modules['feos.si'] = quantity sys.modules['feos.user_defined'] = user_defined From 64a10ec9d9f2596dc85392fb5711167114c56ded Mon Sep 17 00:00:00 2001 From: Philipp Rehner Date: Wed, 23 Feb 2022 13:28:48 +0100 Subject: [PATCH 2/2] added pyproject.toml and updated changelog --- CHANGELOG.md | 9 +++++++++ pyproject.toml | 6 ++++++ 2 files changed, 15 insertions(+) create mode 100644 pyproject.toml diff --git a/CHANGELOG.md b/CHANGELOG.md index 8f4263016..c42b52438 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -6,6 +6,15 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 ## [Unreleased] +## [0.1.1] - 2022-02-23 +### Added +- Added `pyproject.toml`. [#8](https://github.com/feos-org/feos/pull/8) +- Fixed modules of `SI` classes to make them pickleable. [#8](https://github.com/feos-org/feos/pull/8) + +### Packaging +- Updated [`feos-core`](https://github.com/feos-org/feos-core/blob/main/CHANGELOG.md) to 0.1.5. +- Updated [`feos-dft`](https://github.com/feos-org/feos-dft/blob/main/CHANGELOG.md) to 0.1.3. + ## [0.1.0] - 2022-01-14 ### Added - Initial release diff --git a/pyproject.toml b/pyproject.toml new file mode 100644 index 000000000..0e5ef495b --- /dev/null +++ b/pyproject.toml @@ -0,0 +1,6 @@ +[build-system] +requires = ["maturin>=0.12,<0.13"] +build-backend = "maturin" + +[tool.maturin] +bindings = "pyo3"