Releases: uw-ipd/tmol
Releases · uw-ipd/tmol
v0.1.22
Rotamer centric scoring (#321) Adding rotamerized scoring to all score terms. This allows us to have multiple rotamers per residue position, and score all possible interactions between rotamers of different residues. Traditional scoring happens as a special case where each residue only has 1 rotamer with the current conformation. This PR also introduces the packer, which utilizes this new rotamer-centric scoring to generate an energy graph for driving the simulated annealer. --------- Co-authored-by: Andrew Leaver-Fay <[email protected]> Co-authored-by: fdimaio <[email protected]>
v0.1.21
Rotamer centric scoring (#321) Adding rotamerized scoring to all score terms. This allows us to have multiple rotamers per residue position, and score all possible interactions between rotamers of different residues. Traditional scoring happens as a special case where each residue only has 1 rotamer with the current conformation. This PR also introduces the packer, which utilizes this new rotamer-centric scoring to generate an energy graph for driving the simulated annealer. --------- Co-authored-by: Andrew Leaver-Fay <[email protected]> Co-authored-by: fdimaio <[email protected]>
v0.1.20
Rotamer centric scoring (#321) Adding rotamerized scoring to all score terms. This allows us to have multiple rotamers per residue position, and score all possible interactions between rotamers of different residues. Traditional scoring happens as a special case where each residue only has 1 rotamer with the current conformation. This PR also introduces the packer, which utilizes this new rotamer-centric scoring to generate an energy graph for driving the simulated annealer. --------- Co-authored-by: Andrew Leaver-Fay <[email protected]> Co-authored-by: fdimaio <[email protected]>
v0.1.18
Rotamer centric scoring (#321) Adding rotamerized scoring to all score terms. This allows us to have multiple rotamers per residue position, and score all possible interactions between rotamers of different residues. Traditional scoring happens as a special case where each residue only has 1 rotamer with the current conformation. This PR also introduces the packer, which utilizes this new rotamer-centric scoring to generate an energy graph for driving the simulated annealer. --------- Co-authored-by: Andrew Leaver-Fay <[email protected]> Co-authored-by: fdimaio <[email protected]>
v0.1.14
Rotamer centric scoring (#321) Adding rotamerized scoring to all score terms. This allows us to have multiple rotamers per residue position, and score all possible interactions between rotamers of different residues. Traditional scoring happens as a special case where each residue only has 1 rotamer with the current conformation. This PR also introduces the packer, which utilizes this new rotamer-centric scoring to generate an energy graph for driving the simulated annealer. --------- Co-authored-by: Andrew Leaver-Fay <[email protected]> Co-authored-by: fdimaio <[email protected]>
v0.1.13
Rotamer centric scoring (#321) Adding rotamerized scoring to all score terms. This allows us to have multiple rotamers per residue position, and score all possible interactions between rotamers of different residues. Traditional scoring happens as a special case where each residue only has 1 rotamer with the current conformation. This PR also introduces the packer, which utilizes this new rotamer-centric scoring to generate an energy graph for driving the simulated annealer. --------- Co-authored-by: Andrew Leaver-Fay <[email protected]> Co-authored-by: fdimaio <[email protected]>
v0.1.12
Rotamer centric scoring (#321) Adding rotamerized scoring to all score terms. This allows us to have multiple rotamers per residue position, and score all possible interactions between rotamers of different residues. Traditional scoring happens as a special case where each residue only has 1 rotamer with the current conformation. This PR also introduces the packer, which utilizes this new rotamer-centric scoring to generate an energy graph for driving the simulated annealer. --------- Co-authored-by: Andrew Leaver-Fay <[email protected]> Co-authored-by: fdimaio <[email protected]>
v0.1.2
Rotamer centric scoring (#321) Adding rotamerized scoring to all score terms. This allows us to have multiple rotamers per residue position, and score all possible interactions between rotamers of different residues. Traditional scoring happens as a special case where each residue only has 1 rotamer with the current conformation. This PR also introduces the packer, which utilizes this new rotamer-centric scoring to generate an energy graph for driving the simulated annealer. --------- Co-authored-by: Andrew Leaver-Fay <[email protected]> Co-authored-by: fdimaio <[email protected]>
v0.0.2.post1.dev231
Update for torch2.8 / CUDA 13.0 compatibility (#322) * Update modern GPU to CUDA13 compatibility (See https://github.com/moderngpu/moderngpu/issues/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
