Update version in pyproject.toml (#42)

* added ecp functionality

* add macos folders to gitignore

* more options for setting basis

* ecp tests and updates

* fix linting

* add raises regex match

* update flake8

* fix pre-commit and linting

* more linting

* fix fmt parameter to comply with pymatgen new convention

* Merge main back into develop (#41)

* added ecp functionality

* add macos folders to gitignore

* more options for setting basis

* ecp tests and updates

* fix linting

* add raises regex match

* update flake8

* fix pre-commit and linting

* more linting

* fix fmt parameter to comply with pymatgen new convention

* Updated version and documentation for 1.3.1 release.

* Update version of isort in .pre-commit-config

This is to solve an issue with poetry config that is used in isort.

* Update pyproject.toml

Changed requirement on pymatgen version.

* Update pyproject.toml

Updated monty's dependency

* Fixed comparison in test_files.

* Fixed comparison utility function for tests.

* Linting.

* Fixed import error of plotting function from pymatgen for py3.9+.

* Updated docs html.

---------

Co-authored-by: Will Laderer <[email protected]>
Co-authored-by: Guido Petretto <[email protected]>

* Update version in pyproject.

---------

Co-authored-by: Will Laderer <[email protected]>
Co-authored-by: Guido Petretto <[email protected]>

pyproject.toml

@@ -1,6 +1,6 @@
 [tool.poetry]
 name = "turbomoleio"
-version = "1.3.0"
+version = "1.3.1"
 description = """\
     Turbomoleio is a python package containing a set of tools \
     for the generation of inputs and parsing of outputs for \