coarse-graining cgnet issues

coarse-graining / cgnet

learning coarse-grained force fields

BSD 3-Clause "New" or "Revised" License

56 stars 26 forks source link

issues

Newest

Newest Most commented Recently updated Oldest Least commented Least recently updated

variance warning

#204 nec4 closed 3 years ago
2
Repulsion prefactor fix

#203 nec4 opened 3 years ago
0
doc fix

#202 nec4 opened 3 years ago
0
Forces calculation

#201 amrhamedp opened 3 years ago
1
test cleanup

#200 nec4 closed 3 years ago
4
Repulsion prior documentation

#199 jasonzzj97 opened 3 years ago
1
Outdated tests fails/errors

#198 nec4 closed 3 years ago
0
Physics unit of beta in GeometryStatistics()

#197 jasonzzj97 opened 3 years ago
2
fix warning

#196 bokutotu closed 3 years ago
0
Syntax warnings have been observed in `cgnet/cgnet/feature/feature.py` and `cgnet/cgnet/networks/utils.py`.

#195 bokutotu closed 3 years ago
3
replaced default empty list in GeometryStatistics

#194 nec4 closed 3 years ago
0
Default empty list kwarg in GeometryStatistics

#193 nec4 closed 3 years ago
0
Chignolin MSM analysis Notebook

#192 amrhamedp closed 3 years ago
3
Chignolin MD dataset?

#191 wwang2 closed 3 years ago
3
readme update

#190 brookehus closed 3 years ago
0
Adding parallel tempering support for simulations with CGnets.

#189 yaoyic opened 3 years ago
1
dt parameter unit in Simulation()

#188 jasonzzj97 closed 3 years ago
8
added EmbeddingStatistics and tests

#187 nec4 opened 3 years ago
2
updated rbf layer documentation examples

#186 nec4 closed 4 years ago
0
a bit more documentation for the rbfs

#185 brookehus closed 4 years ago
1
Readme update

#184 brookehus closed 4 years ago
1
Feature definition bonds vs distances

#183 psolsson closed 4 years ago
1
axis to dim change in torch.sum

#182 brookehus closed 4 years ago
3
axis vs. dim in pytorch functions

#181 nec4 closed 4 years ago
1
input checks changes and tests

#180 brookehus closed 4 years ago
0
Avg model sim

#179 nec4 closed 4 years ago
7
added to Angstrom unit check logic and typo fix

#178 nec4 closed 4 years ago
2
updated CGBeadEmbedding docs

#177 nec4 closed 4 years ago
2
RBF normalization

#176 nec4 closed 4 years ago
2
Adjustable rbf

#175 nec4 closed 4 years ago
11
enable different mass inputs in langevin simulations

#174 brookehus opened 4 years ago
0
test simulation on gpu

#173 brookehus opened 4 years ago
0
Sim bug fixes

#172 brookehus closed 4 years ago
1
Tests fail sporadically

#171 psolsson closed 4 years ago
3
decide on how to handle nans

#170 brookehus opened 4 years ago
0
Added abstraction to prior definition for more flexible prior forms

#169 psolsson closed 4 years ago
3
log simulations and save intermediate numpys

#168 brookehus closed 4 years ago
12
move example notebook plotting utils

#167 brookehus opened 4 years ago
0
priors with varied embeddings

#166 brookehus opened 4 years ago
0
Readme update about different branches

#165 brookehus closed 4 years ago
2
implement tools to handle periodic distances

#164 brookehus opened 4 years ago
0
Variable dataset example

#163 nec4 closed 4 years ago
13
simulation refactor

#162 brookehus closed 4 years ago
10
Variable input beh

#161 brookehus closed 4 years ago
1
implemented beadwise masking

#160 nec4 closed 4 years ago
24
suggestions to #158

#159 brookehus closed 4 years ago
2
Dataset loss mode

#158 nec4 closed 4 years ago
5
eval/training_mode in dataset_loss

#157 nec4 closed 4 years ago
1
typo fix in moleculedataset

#156 brookehus closed 4 years ago
1
Typo in MoleculeDataset.__getitem__()

#155 nec4 closed 4 years ago
1