Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

allow mdpow-solvationenergy to select alchemlyb estimators #148

Merged
merged 21 commits into from
Jun 9, 2021
Merged

allow mdpow-solvationenergy to select alchemlyb estimators #148

merged 21 commits into from
Jun 9, 2021

Commits on May 1, 2021

  1. add default setting for SI option

    @VOD555
    VOD555 committed May 1, 2021
    Configuration menu
    Copy the full SHA
    0ebfb59 View commit details
    Browse the repository at this point in the history

  2. update docs

    @VOD555
    VOD555 committed May 1, 2021
    Configuration menu
    Copy the full SHA
    092b983 View commit details
    Browse the repository at this point in the history

Commits on May 14, 2021

  1. merge develop

    @VOD555
    VOD555 committed May 14, 2021
    Configuration menu
    Copy the full SHA
    4a9cb1b View commit details
    Browse the repository at this point in the history

Commits on Jun 2, 2021

  1. add new options for solvationenergy

    @VOD555
    VOD555 committed Jun 2, 2021
    Configuration menu
    Copy the full SHA
    f74ff82 View commit details
    Browse the repository at this point in the history

Commits on Jun 3, 2021

  1. use argparse instead of optionparser

    @VOD555
    VOD555 committed Jun 3, 2021
    Configuration menu
    Copy the full SHA
    33d1511 View commit details
    Browse the repository at this point in the history

  2. remove duplicate initial settings

    @VOD555
    VOD555 committed Jun 3, 2021
    Configuration menu
    Copy the full SHA
    3851606 View commit details
    Browse the repository at this point in the history

  3. use positional args for directory input

    @VOD555
    VOD555 committed Jun 3, 2021
    Configuration menu
    Copy the full SHA
    905aa5e View commit details
    Browse the repository at this point in the history

  4. make opts.plotfile unchanged during the loop for multiple directory i… 

    …nputs
    @VOD555
    VOD555 committed Jun 3, 2021
    Configuration menu
    Copy the full SHA
    a8e3787 View commit details
    Browse the repository at this point in the history

Commits on Jun 4, 2021

  1. add INFO loggers

    @VOD555
    VOD555 committed Jun 4, 2021
    Configuration menu
    Copy the full SHA
    1dba7da View commit details
    Browse the repository at this point in the history

  2. fix description for noSI

    @VOD555
    VOD555 committed Jun 4, 2021
    Configuration menu
    Copy the full SHA
    d3f78d8 View commit details
    Browse the repository at this point in the history

  3. print out lambda window info when doing SI analysis

    @VOD555
    VOD555 committed Jun 4, 2021
    Configuration menu
    Copy the full SHA
    ca2ef03 View commit details
    Browse the repository at this point in the history

  4. disable alchemlyb loggers when using mdpow estimator

    @VOD555
    VOD555 committed Jun 4, 2021
    Configuration menu
    Copy the full SHA
    eabc7ea View commit details
    Browse the repository at this point in the history

  5. add loggers for calculation setting in fep.py

    @VOD555
    VOD555 committed Jun 4, 2021
    Configuration menu
    Copy the full SHA
    3a62bcd View commit details
    Browse the repository at this point in the history

  6. print stride start and stop values within analysis functions

    @VOD555
    VOD555 committed Jun 4, 2021
    Configuration menu
    Copy the full SHA
    c8a4ea4 View commit details
    Browse the repository at this point in the history

Commits on Jun 8, 2021

  1. use copy of kwargs in fep

    @VOD555
    VOD555 committed Jun 8, 2021
    Configuration menu
    Copy the full SHA
    5223563 View commit details
    Browse the repository at this point in the history

  2. change SI option for mdpow-solvationenergy 

    - changed `--noSI` to `--no-SI`
- added `--SI` (the default)
    @orbeckst
    orbeckst authored Jun 8, 2021
    Configuration menu
    Copy the full SHA
    55e4ceb View commit details
    Browse the repository at this point in the history

  3. Apply suggestions from code review

    @orbeckst
    orbeckst authored Jun 8, 2021
    Configuration menu
    Copy the full SHA
    2f4d54d View commit details
    Browse the repository at this point in the history

Commits on Jun 9, 2021

  1. Raise error when SI=Ture and estimator=mdpow

    @VOD555
    VOD555 committed Jun 9, 2021
    Configuration menu
    Copy the full SHA
    82527bb View commit details
    Browse the repository at this point in the history

  2. fix error logger

    @VOD555
    VOD555 committed Jun 9, 2021
    Configuration menu
    Copy the full SHA
    b81ee0a View commit details
    Browse the repository at this point in the history

  3. pop keywords for final output before analysis

    @VOD555
    VOD555 committed Jun 9, 2021
    Configuration menu
    Copy the full SHA
    650c3cf View commit details
    Browse the repository at this point in the history

  4. update CHANGES

    @VOD555
    VOD555 committed Jun 9, 2021
    Configuration menu
    Copy the full SHA
    202f4c9 View commit details
    Browse the repository at this point in the history