diff --git a/CHANGELOG.md b/CHANGELOG.md index 9358346..00d8685 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -6,6 +6,8 @@ The format is based on [Keep a Changelog](https://keepachangelog.com/en/1.0.0/), ## [unreleased] +## [0.4.0] + ### Changed - Updated to used `qcio>=0.3.0` flattened models and the `SinglePointResults`object. @@ -58,7 +60,8 @@ The format is based on [Keep a Changelog](https://keepachangelog.com/en/1.0.0/), - Can return either `AtomicResult` or `FailedOperation` objects depending on whether calculation succeeded or failed. - Tests for all parsers and the main `parse` function. -[unreleased]: https://github.com/coltonbh/qcparse/compare/0.3.2...HEAD +[unreleased]: https://github.com/coltonbh/qcparse/compare/0.4.0...HEAD +[0.4.0]: https://github.com/coltonbh/qcparse/releases/tag/0.4.0 [0.3.2]: https://github.com/coltonbh/qcparse/releases/tag/0.3.2 [0.3.1]: https://github.com/coltonbh/qcparse/releases/tag/0.3.1 [0.3.0]: https://github.com/coltonbh/qcparse/releases/tag/0.3.0 diff --git a/fake.py b/fake.py deleted file mode 100644 index 4fa454a..0000000 --- a/fake.py +++ /dev/null @@ -1,3 +0,0 @@ -from qcparse import registry - -print(registry.get_parsers("terachem")) diff --git a/pyproject.toml b/pyproject.toml index 3ce40f6..8657f52 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -1,6 +1,6 @@ [tool.poetry] name = "qcparse" -version = "0.3.2" +version = "0.4.0" description = "A package for parsing Quantum Chemistry program file outputs into structured qcio data objects." authors = ["Colton Hicks "] license = "MIT"