proteneer/timemachine

Issues

• Refactor md module

  #605 opened 4 months ago
  1

• Standardize ff references

  #602 opened 3 years ago
  2

• Curand errors triggering in CI

  #601 opened 3 years ago
  5

• Use jax.config.update("jax_enable_x64", True) more precisely

  #600 opened 2 years ago
  4

• remove eigen

  #586 opened 3 years ago
  1

• replace unsigned long long with uint64_t and long long with int64_t

  #585 opened 3 years ago
  1

• Update jitify

  #584 opened 3 years ago
  0

• Install jax with conda

  #583 opened 3 years ago
  1

• Refactor device memory management using DeviceBuffer

  #577 opened a year ago
  0

• Fix memory leaks

  #569 opened 3 years ago
  1

• Refactor `fe` module

  #565 opened a year ago
  2

• Update examples

  #564 opened a year ago
  1

• Add cudaDeviceReset to end of Tests

  #563 opened 3 years ago
  2

• Check shapes of arrays passed to Python wrappers

  #562 opened a year ago
  1

• Add unit tests for SummedPotential

  #554 opened 2 years ago
  1

• Rename `fix_nvidia_fmad(a, b, c, d)` to `strict_mul(a, b) + strict_mul(c, d)`?

  #549 opened 3 years ago
  0

• Summed Potential

  #533 opened 3 years ago
  2

• Refactor platform-dependent test parameters

  #532 opened 3 years ago
  2

• Refactor RABFE into its own Model

  #530 opened 3 years ago
  1

• Provide method to filter frames

  #527 opened 3 years ago
  2

• Remove `setup_relative_restraints`

  #503 opened 3 years ago
  0

• Incorrectly reconstructing Neighborlist, resulting in non-deterministic simulations

  #497 opened 3 years ago
  0

• Misc estimator things to cleanup

  #486 opened 3 years ago
  3

• Detecting and handling numerical overflows

  #481 opened a year ago
  12

• downgrade pymbar to 3.0.3

  #477 opened 3 years ago
  2

• Implement ability to run Potentials over subset of System

  #472 opened 3 years ago
  1

• Add check that cuttoff * 2 < box_width

  #470 opened 3 years ago
  0

• Create System Object

  #464 opened 3 years ago
  0

• Consider upgrading to SMIRNOFF 1.3.1

  #463 opened 3 years ago
  0

• Make centroid computation and barostat deterministic and add a simpler test case

  #456 opened 3 years ago
  0

• context get_multiple_steps should return vector of box sizes in addition to coordinates

  #440 opened 3 years ago
  0

• Runtime compilation errors from jitify if run from directories other than `timemachine/`

  #428 opened 4 years ago
  1

• debug nans in master

  #426 opened 4 years ago
  2

• k_centroid restraint needs a guard like the harmonic bonds

  #417 opened 4 years ago
  0

• k_compute_variance needs a guard for size

  #416 opened 4 years ago
  1

• Debug poor cancellation of NaNs

  #409 opened 4 years ago
  1

• Allow lambda scheduling to be more flexible.

  #402 opened 4 years ago
  2

• Remove extra shuffle in nblist code

  #401 opened 4 years ago
  1

• record FMA compiler bug

  #386 opened 4 years ago
  8

• Assert that box sizes are not zero.

  #381 opened 4 years ago
  4

• RBFEModel.predict does not support callback=None

  #374 opened 4 years ago
  1

• NPT support?

  #373 opened 4 years ago
  4

• put docking code under testing

  #354 opened 4 years ago
  1

• sanity check BCC coverage

  #353 opened 4 years ago
  0

• Implement Hydrogen Mass Repartitioning

  #352 opened 3 years ago
  1

• test_nblist() is failing in debug mode

  #344 opened 4 years ago
  3

• Improve performance on GTX 3080

  #343 opened 4 years ago
  4

• Make testsystems file

  #340 opened 4 years ago
  2

• Partially automate debugging steps

  #338 opened 3 years ago
  1

• Update benchmarking

  #337 opened 4 years ago
  3