taurenmd - v0.9.8

version bump 0.9.7 -> 0.9.8 Merge pull request #55

Updates tilt torsion angles (yaw, roll, pitch) algorithm

Scientific Software - Peer-reviewed - Python
Published by joaomcteixeira over 4 years ago

taurenmd - v0.9.7

version bump 0.9.6 -> 0.9.7 Merge pull request #54

Improved trajectory report from taurenmd report interface. Now shows chain IDs, number of atoms, and others.

Scientific Software - Peer-reviewed - Python
Published by joaomcteixeira over 4 years ago

taurenmd - v0.9.6

Scientific Software - Peer-reviewed - Python
Published by joaomcteixeira almost 5 years ago

taurenmd - v0.9.5

Scientific Software - Peer-reviewed - Python
Published by joaomcteixeira about 5 years ago

taurenmd - v0.9.4

• Updates documentation with JOSS citation (PR #49)

Scientific Software - Peer-reviewed - Python
Published by joaomcteixeira over 5 years ago

taurenmd - 0.9.3

• Clarifies text in CONTRIBUTION.rst
• Creates new requirements-dev.yml
• Addresses #41

Scientific Software - Peer-reviewed - Python
Published by joaomcteixeira almost 6 years ago

taurenmd - 0.9.2

• Client progression is now represented by a progress bar (PR #44)

Scientific Software - Peer-reviewed - Python
Published by joaomcteixeira almost 6 years ago

taurenmd - 0.9.1

• Improves message in log file .taurenmd.cmd, PR #43

Scientific Software - Peer-reviewed - Python
Published by joaomcteixeira almost 6 years ago

taurenmd - 0.9.0

• Adds -i to every CLI interface (PR #42)
  
• major version change because cli_imagemol lost backwards compatibility

Scientific Software - Peer-reviewed - Python
Published by joaomcteixeira almost 6 years ago

taurenmd - 0.8.14

• updates tox according to #38
• updates isort installation to follow latest on their gitrepository
• creates a new isort env in tox to apply isort changes sugggestions

Scientific Software - Peer-reviewed - Python
Published by joaomcteixeira almost 6 years ago

taurenmd - 0.8.13

• Added support for sequence of trajectories in CLIs that use MDTraj (PR #39)

Scientific Software - Peer-reviewed - Python
Published by joaomcteixeira almost 6 years ago

taurenmd - v0.8.12-1

Simply corrects syntax in CHANGELOG

Scientific Software - Peer-reviewed - Python
Published by joaomcteixeira almost 6 years ago

taurenmd - v0.8.12

• PR: #37
• Installs taurenmd directly when creating the Conda environment.

Scientific Software - Peer-reviewed - Python
Published by joaomcteixeira almost 6 years ago

taurenmd - v0.8.11

• PR: #33
  
  • Corrected command representation in .taurenmd.cwd adding quotes when needed

Scientific Software - Peer-reviewed - Python
Published by joaomcteixeira almost 6 years ago

taurenmd - v0.8.10

See PR #32

Scientific Software - Peer-reviewed - Python
Published by joaomcteixeira almost 6 years ago

taurenmd - v0.8.9

• Changed logos, PR #28

Scientific Software - Peer-reviewed - Python
Published by joaomcteixeira almost 6 years ago

taurenmd - v0.8.8

0.8.8 (2020-02-03)

• PRs: #25 #26 #27
• Added taurenmd logo for readthedocs
• Added tauranmd logo in README
• Added taurenmd repository banner
• Improved details in the documentation
• Removed .ci folder, unnecessary

Scientific Software - Peer-reviewed - Python
Published by joaomcteixeira about 6 years ago

taurenmd - v0.8.7

• PR #24
• Added PyPI downloads badge
• Improved installation instructions
• Improved and clarified contributing instructions

Scientific Software - Peer-reviewed - Python
Published by joaomcteixeira about 6 years ago

taurenmd - v0.8.6

0.8.6 (2020-01-20)

• PR #23
• Restructured pip deps: install_requires only takes bioplottemplates and pyquaternion
• two extras_require: sup and md and all which consider both

Scientific Software - Peer-reviewed - Python
Published by joaomcteixeira about 6 years ago

taurenmd - v0.8.5

0.8.5 (2020-01-20)

• PR #22
• organized dependencies for PyPI
• PyPI only dependencies are referred as install_requires
• MDAnalysis and MDTraj referred in extras_require
• OpenMM left out from pip, only available in Anaconda

Scientific Software - Peer-reviewed - Python
Published by joaomcteixeira about 6 years ago

taurenmd - v0.8.3

0.8.3 (2020-01-19)

• PR #16 and #19
• corrected argparse autodoc in ReadTheDocs (mock strategy)
• improved tox configuration with better env separation
• #19 reports a communication error between TravisCI and coverage servers

Scientific Software - Peer-reviewed - Python
Published by joaomcteixeira about 6 years ago

taurenmd - v0.8.2

0.8.2 (2020-01-17)

• Improved CI workflow
  • Dropped COVERALLS
  • Dropped Codacy
  • Setup test-coverage in CodeClimate
  • created .codeclimate.yml with explicit configuration
• updated badges

Scientific Software - Peer-reviewed - Python
Published by joaomcteixeira about 6 years ago

taurenmd - v0.8.1

PR #14

Scientific Software - Peer-reviewed - Python
Published by joaomcteixeira about 6 years ago

taurenmd - v0.8.0

• Code architecture improvements
• Complete project main documentation
• Complete library documentation
• command line documented
• Code clean

Scientific Software - Peer-reviewed - Python
Published by joaomcteixeira about 6 years ago

taurenmd - v0.7.2

• bridged from 0.7.1
• Dropped Appveyor and EXPLICIT Windows support because of #1.
• restructured project GitHub layout. Deprecated develop branch.
• Readthedocs documentation improvements in structure and content.

Scientific Software - Peer-reviewed - Python
Published by joaomcteixeira about 6 years ago

taurenmd - v0.7.0

Roll, Pitch and Yaw rotation angles.

Scientific Software - Peer-reviewed - Python
Published by joaomcteixeira about 6 years ago

taurenmd - v0.6.0

• implemented RMSF client
• corrected other bugs

Scientific Software - Peer-reviewed - Python
Published by joaomcteixeira about 6 years ago

taurenmd - v0.5.0

• Adds calculate angle between planes
• Adds calculate distances

Scientific Software - Peer-reviewed - Python
Published by joaomcteixeira over 6 years ago

taurenmd - v0.4.1

• Added RMSDs calculation and plot
• improved many other aspects, see CHANGELOG

Scientific Software - Peer-reviewed - Python
Published by joaomcteixeira over 6 years ago

taurenmd - v0.3.0

Scientific Software - Peer-reviewed - Python
Published by joaomcteixeira over 6 years ago

taurenmd - v0.0.0

Initial release.

Scientific Software - Peer-reviewed - Python
Published by joaomcteixeira over 6 years ago