From ee6c8aef1e7a6d837a8e0a8297e1d0294e88553c Mon Sep 17 00:00:00 2001 From: David Waroquiers Date: Fri, 8 Mar 2024 21:38:37 +0100 Subject: [PATCH] Main back to develop (#45) * 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. * 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 <94595045+wladerer@users.noreply.github.com> Co-authored-by: Guido Petretto * Update version in pyproject. --------- Co-authored-by: Will Laderer <94595045+wladerer@users.noreply.github.com> Co-authored-by: Guido Petretto --------- Co-authored-by: Will Laderer <94595045+wladerer@users.noreply.github.com> Co-authored-by: Guido Petretto