Aleaverfay/sparse dispatch ref e #327
Open
Conversation
This file contains hidden or bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
Torch 2.5.0, 2.5.1, and 2.7 also seem to work just fine for tmol; Torch 2.4 does not work. Also updating the code relying on cattrs.structure The newest versions of cattrs (>=24.1.0) throw errors that previously were not errors or that could be worked around or something so that now the code in tmol/chemical/restypes.py produces errors that weren't there before. One small issue: numpy.array cannot be used as a type name for attrs and this produces a weird complaint out of cattrs. numpy.array is for creating ndrarrays; ndarrays are the types, array is the function
…dd to packer tests
Nicely enough, termini variants are being properly handled already; the tests simply had to be updated.
Now the sampler is responsible for mapping their samples onto the DOFs that define the conformations, allowing samplers to define more than only the chi DOFs for the samples; e.g., if I want to build hydroxyl rotamers onto the heavy-atom coordinates of an existing SER
This code is "used" by the on-the-fly RPE calculation code which itself is not really used
This allows me to talk about global-block-type index (not a great name) when building rotamers for disallowed block types as will happen when a block has all of its block-types disallowed.
…mp_jflat_sparse_disp_torch28
…tten PoseStack creator yet
…not matching, yikes!
Pack rotamers is now agreeing with the final energy after scoring
…two poses in a PoseStack
This includes a bug in neighbor detection that was allowing the first rotamer from pose i+1 to get checked as a neighbor with rotamers of the last residue of pose i!
* Update modern GPU to CUDA13 compatibility (See moderngpu/moderngpu#56) * Add conda/mamba-installed nvtx to search path * Update NVidia conda channel to torch 2.8.0 for CUDA 13 compatibility * Add nvtx to conda packages * Fix broken unit test enable_tensor_view that lead to a "Illegal Operation" error * Change error-propogation command location in "linting" script until after conda activation
…w rotamer-pair scoring scheme
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
Add this suggestion to a batch that can be applied as a single commit.
This suggestion is invalid because no changes were made to the code.
Suggestions cannot be applied while the pull request is closed.
Suggestions cannot be applied while viewing a subset of changes.
Only one suggestion per line can be applied in a batch.
Add this suggestion to a batch that can be applied as a single commit.
Applying suggestions on deleted lines is not supported.
You must change the existing code in this line in order to create a valid suggestion.
Outdated suggestions cannot be applied.
This suggestion has been applied or marked resolved.
Suggestions cannot be applied from pending reviews.
Suggestions cannot be applied on multi-line comments.
Suggestions cannot be applied while the pull request is queued to merge.
Suggestion cannot be applied right now. Please check back later.
Reference energies implemented in sparse-dispatch framework; entirely python