torsiondrive - Release 1.1.0

New features:

• Includes Gaussian as an optimization engine (Josh Horton @JoshHorton )

Fixes:

• Restricting the scan range did not work properly when the range included -180 degrees (David Dotson @dotsdl )

- Python
Published by leeping over 4 years ago

torsiondrive - Release 1.0.0

This release does not contain code changes but serve as a record for Zenodo to generate DOI.

- Python
Published by yudongqiu about 6 years ago

torsiondrive - Release 0.9.8.1

This release contains updated measure_dihedrals() function, that provides better checking for linear angles, and runs faster than the original m.measure_dihedrals() function. #49 #52 Great contribution from @hyejang

- Python
Published by yudongqiu over 6 years ago

torsiondrive - Release 0.9.8

This release mainly contains support for the new OpenMM engine #51

The cctools installation script is also updated to support the new Swig version 4. #50

- Python
Published by yudongqiu over 6 years ago

torsiondrive - Release 0.9.7

This release contains

45 documents published on readthedocs

47 Refactoring the torsiondrive.tools package including plotting scripts. The components can now be reused in other modules for parsing and visualizing scan.xyz

48 Gradients information is now provided in the final qdata.txt, then geomeTRIC is used as the optimizer.

For dev:

46 CI improvements

- Python
Published by yudongqiu almost 7 years ago

torsiondrive - Release 0.9.6

This release contains the new "energy upper limit" feature, which allows automated scan of "limited dihedrals", such as C-C-C-C in benzene rings.

The API interface has also been updated, to support the recently developed features that are available in CLI, such as dihedral_ranges, energy_decrease_thresh, energy_upper_limit, extra_constraints.

To support the above features in API, QCFractal running torsiondrive as a service also needs an update, which will be worked on after this release.

- Python
Published by yudongqiu almost 7 years ago

torsiondrive - Release 0.9.5

This release includes a series of updates and improvements:

• Interface with geomeTRIC is updated to 0.9.5

• More robust "non-converging constrained optimization" handling behavior (skip instead of accept)

• Improved unit test

• New version of cctools supporting Python 3.7

- Python
Published by yudongqiu almost 7 years ago

torsiondrive - Release 0.9.4

This release includes the new feature "Dihedral Range Limit". Details in PR: https://github.com/lpwgroup/torsiondrive/pull/31

Also, tests are improved to use pytest.fixtures, and the large example files are now pulled from a separate repo to avoid increasing space usage of this repo.

Also, the interfaces with geomeTRIC and QCEngine are updated to be compatible with their latest versions.

- Python
Published by yudongqiu about 7 years ago

torsiondrive - Release 0.9.3

This release contains a bug fix. The bug fixed causes error when using grid spacing of 24 or 40.

- Python
Published by yudongqiu about 7 years ago

torsiondrive - Release 0.9.2

This release includes a few latest features including "energy thresholds" and "2-D heatmap plots"

- Python
Published by yudongqiu about 7 years ago

torsiondrive - Minor Release 0.9.1

Update tests with new geomeTRIC JSON API The version number 0.9.1 is intensional to be consistent with geomeTRIC v0.9.1

- Python
Published by yudongqiu over 7 years ago

torsiondrive - torsiondrive 0.8.3

This release includes adding MANIFEST.in.

- Python
Published by yudongqiu over 7 years ago

torsiondrive - torsiondrive v0.8.2

This release covers the renaming from crank to torsiondrive, and adopts standard python module naming.

- Python
Published by yudongqiu over 7 years ago

torsiondrive - Crank Release v0.8.1 Beta

The JSON API for calling geomeTRIC is updated to be compatible with geomeTRIC commit 4876a222a03091fd2323af7c02513676a52c3f31

- Python
Published by yudongqiu over 7 years ago

torsiondrive - Crank Release 0.8 Beta

- Python
Published by yudongqiu over 7 years ago