luigibonati mlcolvar issues

luigibonati / mlcolvar

A unified framework for machine learning collective variables for enhanced sampling simulations

MIT License

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issues

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Add utils for computing and plotting deltaGs

#150 EnricoTrizio opened 1 week ago
0
Add link to latest doc to readme

#149 EnricoTrizio opened 1 week ago
0
Missing transform tutorials

#148 EnricoTrizio opened 1 month ago
0
Add SequentialTransform

#147 EnricoTrizio closed 1 month ago
1
Test PyPI version via CI

#146 luigibonati closed 1 month ago
2
Improvement committor module

#145 EnricoTrizio closed 1 month ago
1
Bugfixes v1.1.1

#144 luigibonati closed 1 month ago
2
The code is not compatible with torch 2.3, but is set to require the latest torch

#143 Alexander-the-Evil closed 1 month ago
5
Register TDA target parameters as loss module buffers

#142 recisic closed 1 month ago
1
Link to documentation in README

#141 recisic closed 1 month ago
1
Multiple preprocessing transforms wrapped in sequential failing in training

#140 EnricoTrizio closed 1 month ago
1
Initialize committor masses

#139 EnricoTrizio closed 1 month ago
0
Set default activation of committor model back to tanh

#138 EnricoTrizio closed 1 month ago
0
Committor doc

#137 EnricoTrizio closed 1 month ago
0
Remove underscore in activation functions

#136 EnricoTrizio opened 2 months ago
0
Make last layer activation of committor an explicit block

#135 EnricoTrizio closed 2 months ago
3
linear activation function gives errors

#134 EnricoTrizio closed 1 month ago
2
Bug fix transform and committor

#133 EnricoTrizio closed 2 months ago
1
Add committor code

#132 EnricoTrizio closed 2 months ago
1
Minor bugs fix May '24

#131 EnricoTrizio closed 2 months ago
1
CI tests running on MacOS-13 and not MacOS-latest

#130 EnricoTrizio opened 2 months ago
0
Fix issues in CI

#129 EnricoTrizio closed 2 months ago
2
CI are failing to due to out of memory issue

#128 luigibonati closed 2 months ago
2
I am having a set of features which includes RMSD, RMSF, SASA, (x,y,z) co-ordinates, RoG, Avg H-Bonds formed over the simulation in a seperate set of dataframes.

#127 vishnuthumpudi opened 3 months ago
1
Can not compile some models to torchscripts with torch verion 2.

#126 jintuzhang opened 3 months ago
1
I am using GROMACS as a molecular dynamics simulation tool and planning to use either MDAnalysis or mdtraj for analyzing collective variables. My question is whether these libraries support reading .xtc or .trr trajectory files generated from GROMACS simulations for identification of collective variables.

#125 vishnu-thumpudi2108 closed 2 months ago
1
Extension of transform module

#124 EnricoTrizio closed 2 months ago
1
created a new class for SimulAELDA

#123 charlotte-chaps closed 3 months ago
3
wrong PLUMED input example in tutorials

#122 EnricoTrizio closed 2 months ago
1
Remove scipy version requirement from pyproject

#121 andrrizzi closed 4 months ago
1
Interpretability module: sparse linear models via LASSO

#120 luigibonati closed 1 month ago
2
Bug fix in nn.feedforward

#119 EnricoTrizio closed 6 months ago
3
Dropout does not work

#118 geraseva closed 6 months ago
1
Fix device issue checkpoint test

#117 EnricoTrizio closed 6 months ago
1
Fix bug in lr scheduler configure

#116 EnricoTrizio closed 6 months ago
1
Setting scheduler crashes

#115 andrrizzi closed 6 months ago
0
Fix DeepLDA regularization

#114 luigibonati closed 6 months ago
1
Fix #103: CVs cannot be loaded from checkpoint

#113 andrrizzi closed 7 months ago
1
add sensitivity tutorial to doc

#112 luigibonati closed 7 months ago
0
Add lr_scheduler options

#111 EnricoTrizio closed 7 months ago
1
Fix bug unrepresented state.

#110 andrrizzi closed 7 months ago
1
remove version check on scipy

#109 luigibonati closed 7 months ago
1
Add sensitivity analysis

#108 luigibonati closed 7 months ago
9
change register_cmap to register

#107 luigibonati closed 7 months ago
1
Add feature_names attribute to DictDataset

#106 luigibonati closed 7 months ago
1
An issue with deep-TICA on reducing the descriptor set

#105 jinmei-1 closed 7 months ago
0
model.to_torchscript difficult to find in tutorial notebooks

#104 EnricoTrizio closed 7 months ago
1
DeepTDA cannot be loaded from checkpoint

#103 luigibonati closed 7 months ago
2
Add installation info for main page

#102 EnricoTrizio closed 8 months ago
1
Missing installation info on repo main page

#101 EnricoTrizio closed 8 months ago
0