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Release v1.3.1 #37

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Feb 21, 2024
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0b2c023
added ecp functionality
wladerer Sep 25, 2022
0e614ee
Merge pull request #27 from wladerer/main
gpetretto Oct 6, 2022
31fedf2
add macos folders to gitignore
gpetretto Oct 6, 2022
50b0c66
more options for setting basis
gpetretto Oct 6, 2022
09cc95c
Merge remote-tracking branch 'upstream/ecp' into develop
gpetretto Oct 6, 2022
736333c
ecp tests and updates
gpetretto Oct 7, 2022
3ebfaae
fix linting
gpetretto Oct 7, 2022
553c28c
add raises regex match
gpetretto Jan 23, 2023
c82cc03
update flake8
gpetretto Jan 23, 2023
092b2f1
fix pre-commit and linting
gpetretto Jan 23, 2023
63c8de9
more linting
gpetretto Jan 23, 2023
0f3ac7a
fix fmt parameter to comply with pymatgen new convention
gpetretto Jan 23, 2023
60cb5dd
Merge pull request #29 from gpetretto/develop
gpetretto Jan 26, 2023
958eff4
Merge pull request #34 from Matgenix/ecp
gpetretto Jan 27, 2023
d59bc55
Updated version and documentation for 1.3.1 release.
davidwaroquiers Jan 30, 2023
ccdb34a
Update version of isort in .pre-commit-config
davidwaroquiers Jan 30, 2023
2e7d026
Update pyproject.toml
davidwaroquiers Jun 13, 2023
121727d
Update pyproject.toml
davidwaroquiers Feb 20, 2024
005a29f
Fixed comparison in test_files.
davidwaroquiers Feb 20, 2024
98bb24d
Fixed comparison utility function for tests.
davidwaroquiers Feb 20, 2024
f785190
Linting.
davidwaroquiers Feb 21, 2024
7e1eb57
Fixed import error of plotting function from pymatgen for py3.9+.
davidwaroquiers Feb 21, 2024
9943c2c
Updated docs html.
davidwaroquiers Feb 21, 2024
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3 changes: 3 additions & 0 deletions .gitignore
Original file line number Diff line number Diff line change
Expand Up @@ -132,3 +132,6 @@ dmypy.json

# Dry-run comparison files
dryrun_itest.json

# MacOS
.DS_Store
14 changes: 7 additions & 7 deletions .pre-commit-config.yaml
Original file line number Diff line number Diff line change
@@ -1,5 +1,5 @@
default_language_version:
python: python3.8
python: python3
repos:
- repo: https://github.com/pre-commit/pre-commit-hooks
rev: v3.3.0
Expand All @@ -15,20 +15,20 @@ repos:
hooks:
- id: bandit
args: ['-iii', '-ll', '-s=B308,B703']
- repo: https://gitlab.com/pycqa/flake8
rev: 3.8.4
- repo: https://github.com/PyCQA/flake8
rev: 6.0.0
hooks:
- id: flake8
#- repo: https://github.com/PyCQA/pylint
# rev: pylint-2.6.0
# hooks:
# - id: pylint
- repo: https://github.com/ambv/black
rev: 20.8b1
- repo: https://github.com/psf/black
rev: 22.12.0
hooks:
- id: black
- repo: https://github.com/PyCQA/isort
rev: 5.6.4
rev: 5.12.0
hooks:
- id: isort
- repo: https://github.com/pycqa/pydocstyle
Expand All @@ -41,4 +41,4 @@ repos:
# hooks:
# - id: mypy
# exclude: (examples_usage|test_.*py|docs_rst) # exclude some files
# args: []
# args: []
173 changes: 29 additions & 144 deletions docs/_modules/index.html
Original file line number Diff line number Diff line change
@@ -1,89 +1,44 @@


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<h1>All modules for which code is available</h1>
<ul><li><a href="turbomoleio/core/base.html">turbomoleio.core.base</a></li>
<li><a href="turbomoleio/core/control.html">turbomoleio.core.control</a></li>
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<li><a href="turbomoleio/core/tests/test_molecule.html">turbomoleio.core.tests.test_molecule</a></li>
<li><a href="turbomoleio/core/tests/test_periodic.html">turbomoleio.core.tests.test_periodic</a></li>
<li><a href="turbomoleio/core/tests/test_utils.html">turbomoleio.core.tests.test_utils</a></li>
<li><a href="turbomoleio/core/utils.html">turbomoleio.core.utils</a></li>
<li><a href="turbomoleio/input/define.html">turbomoleio.input.define</a></li>
<li><a href="turbomoleio/input/tests/test_define.html">turbomoleio.input.tests.test_define</a></li>
<li><a href="turbomoleio/input/tests/test_utils.html">turbomoleio.input.tests.test_utils</a></li>
<li><a href="turbomoleio/input/utils.html">turbomoleio.input.utils</a></li>
<li><a href="turbomoleio/output/data.html">turbomoleio.output.data</a></li>
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<li><a href="turbomoleio/output/parser.html">turbomoleio.output.parser</a></li>
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<li><a href="turbomoleio/output/tests/test_parser.html">turbomoleio.output.tests.test_parser</a></li>
<li><a href="turbomoleio/output/tests/test_states.html">turbomoleio.output.tests.test_states</a></li>
<li><a href="turbomoleio/testfiles/utils.html">turbomoleio.testfiles.utils</a></li>
<ul><li><a href="turbomoleio/core/datagroups.html">turbomoleio.core.datagroups</a></li>
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