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Update README.md Build and Deploy Documentation #22: Commit d2b3815 pushed by JMorado
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Add license logo Build and Deploy Documentation #21: Commit 4bc6d0f pushed by JMorado
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Update CI workflow and pre-commit hooks Build and Deploy Documentation #20: Commit 1459598 pushed by JMorado
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Add ORCA calculations of free atoms Build and Deploy Documentation #19: Commit a15121b pushed by JMorado
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Miscellaneous updates Build and Deploy Documentation #18: Commit fe145ec pushed by JMorado
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Fixes and improved to MBIS LJ Build and Deploy Documentation #17: Commit 3c014af pushed by JMorado
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Add MBIS LJ fitting Build and Deploy Documentation #16: Commit 32aedfa pushed by JMorado
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Small improvements Build and Deploy Documentation #15: Commit 0f70f75 pushed by JMorado
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Add loss functions dir Build and Deploy Documentation #14: Commit 33582bf pushed by JMorado
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Fixes for LJ fitting Build and Deploy Documentation #13: Commit 5e6c6e1 pushed by JMorado
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Add LJ dimer fitting code and data Build and Deploy Documentation #12: Commit 8cb02a8 pushed by JMorado
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Changes to docs Build and Deploy Documentation #11: Commit 06b5153 pushed by JMorado
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Remove old files Build and Deploy Documentation #10: Commit 9328d4f pushed by JMorado
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Add DES dataset and processing functions Build and Deploy Documentation #9: Commit 5369ab9 pushed by JMorado
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Fix website workflow Build and Deploy Documentation #8: Commit 6ea83ae pushed by JMorado
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Change CLI names Build and Deploy Documentation #7: Commit 6883906 pushed by JMorado
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Remove notebooks directory provisonally Build and Deploy Documentation #6: Commit 11fa2ec pushed by JMorado
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Formatting, docstrings, deletion of deprecated modules Build and Deploy Documentation #5: Commit 4edfa8d pushed by JMorado
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Ensure updating of parameters after patching, miscellaneous improvements Build and Deploy Documentation #4: Commit 3e2ba45 pushed by JMorado
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Rename file of ReferenceCalculator Build and Deploy Documentation #3: Commit 5887809 pushed by JMorado
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Improved patching Build and Deploy Documentation #2: Commit 055edd5 pushed by JMorado
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Add docs Build and Deploy Documentation #1: Commit 3050491 pushed by JMorado
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