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Update Averaging over Groups of Molecules for Conformational Entropy #200

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Merged
skfegan merged 21 commits into from
Nov 27, 2025
Merged

Update Averaging over Groups of Molecules for Conformational Entropy #200

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8171493
changing the calculation of conformational state probability to accou…
skfegan Sep 30, 2025
ad297bc
Merge branch 'main' into 161-averaging-multimer
skfegan Oct 21, 2025
fa1ddbb
refactoring build_conformational_states
skfegan Nov 14, 2025
0ae99c0
Merge branch 'main' into 161-averaging-multimer
skfegan Nov 14, 2025
71127da
starting testing for rearranged functions
skfegan Nov 19, 2025
6140253
Merge branch 'main' into 161-averaging-multimer
harryswift01 Nov 21, 2025
1847d31
adding statement for case when there is no dihedral angle
skfegan Nov 25, 2025
8c1e23e
adding statement for case when there is no dihedral angle
skfegan Nov 25, 2025
725ac24
remove duplicated args within `arg_config_manager.py` - `force_file`,…
harryswift01 Nov 21, 2025
35cdf0b
fix `test_process_united_atom_entropy` within `TestEntropyManager`
harryswift01 Nov 21, 2025
e81a60f
Fix failing unit tests for DihedralAnalysis._get_dihedrals by:
harryswift01 Nov 24, 2025
3a39c69
fix `update_force_torque_matrices` tests within `TestLevelsManager`
harryswift01 Nov 24, 2025
2cb7a25
fix `test_main_entry_point_runs` test within `TestMain`
harryswift01 Nov 24, 2025
444701d
fix unit tests for PR #200:
harryswift01 Nov 25, 2025
ef08d5e
add new unittest `test_merge_forces` and `test_merge_forces_kcal_conv…
harryswift01 Nov 26, 2025
fd7eb37
add new unittests for `dihedral_tools.py`
harryswift01 Nov 26, 2025
d3993be
add new unittest `test_run_entropy_workflow_with_forcefile`
harryswift01 Nov 26, 2025
c7dbc0d
Merge remote-tracking branch 'origin/main' into 161-averaging-multimer
harryswift01 Nov 26, 2025
82e430b
renaming variable dihederal_results to improve readablity
skfegan Nov 27, 2025
add9ce1
Merge remote-tracking branch 'origin/main' into 161-averaging-multimer
harryswift01 Nov 27, 2025
c1ac5e3
correcting call to get_molecule_container
skfegan Nov 27, 2025
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2 changes: 1 addition & 1 deletion CodeEntropy/config/arg_config_manager.py
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Expand Up @@ -27,7 +27,7 @@
"kcal_force_units": {
"type": bool,
"default": False,
"help": "Set this to True if you have a separate force file with nonSI units.",
"help": "Set this to True if you have a separate force file with kcal units.",
},
"selection_string": {
"type": str,
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