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33c4756e34
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Fixed frame-index selection in occupancy calculation.
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2024-05-02 16:17:54 +02:00 |
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93d020a4de
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Updated fel test to run faster
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2024-02-26 14:14:29 +01:00 |
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b0f29907df
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Updated fel to triclinic box case
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2024-02-08 17:24:22 +01:00 |
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16233e2f2c
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Merge branch 'mdeval_dev'
# Conflicts:
# .gitignore
# doc/conf.py
# examples/plot_chi4.py
# examples/plot_isf.py
# examples/plot_spatialisf.py
# examples/plot_temperature.py
# src/mdevaluate/cli.py
# src/mdevaluate/correlation.py
# src/mdevaluate/distribution.py
# src/mdevaluate/functions.py
# test/test_atoms.py
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2024-01-16 16:54:54 +01:00 |
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9e9c865cf9
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Adjusted tests
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2024-01-10 12:41:18 +01:00 |
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cedfd24bb3
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Updated regex test for atom_subsets
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2023-12-26 16:05:42 +01:00 |
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62705da6f3
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Moved files and reformatted some
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2023-12-18 14:47:22 +01:00 |
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c40ea052b8
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Added new function for calculating the occupation matrix
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2023-12-08 17:20:06 +01:00 |
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4efb221a80
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Reworked while loops to for loops in free_energy_landscape.py
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2023-12-06 15:38:15 +01:00 |
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fa2e793354
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Added test for get_fel
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2023-12-06 10:55:55 +01:00 |
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sebastiankloth
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68b8e1a305
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Initial version
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2022-04-20 14:08:38 +02:00 |
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