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Multi replica simulations #226

Merged
merged 11 commits into from
Oct 5, 2023
Merged

Multi replica simulations #226

merged 11 commits into from
Oct 5, 2023

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hmcezar
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@hmcezar hmcezar commented Oct 5, 2023

This PR adds multi-replica simulations to be used with PLUMED.

There were also a few improvements to the aggregate and rdf utils scripts.

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codecov bot commented Oct 5, 2023

Codecov Report

Merging #226 (e684e84) into main (ce0cf8d) will increase coverage by 0.02%.
Report is 1 commits behind head on main.
The diff coverage is 72.58%.

@@            Coverage Diff             @@
##             main     #226      +/-   ##
==========================================
+ Coverage   67.97%   68.00%   +0.02%     
==========================================
  Files          15       15              
  Lines        2036     2069      +33     
==========================================
+ Hits         1384     1407      +23     
- Misses        652      662      +10     
Files Coverage Δ
hymd/file_io.py 90.63% <ø> (+2.06%) ⬆️
hymd/logger.py 80.18% <96.29%> (+3.00%) ⬆️
hymd/plumed.py 83.17% <58.33%> (-2.83%) ⬇️
hymd/configure_runtime.py 66.99% <52.17%> (-6.27%) ⬇️

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@hmcezar hmcezar merged commit 6be8ff6 into Cascella-Group-UiO:main Oct 5, 2023
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