Skip to content
This repository has been archived by the owner on Jan 31, 2024. It is now read-only.

Fix units (for good) #188

Merged
merged 25 commits into from
Sep 27, 2017
Merged

Fix units (for good) #188

merged 25 commits into from
Sep 27, 2017

Commits on Jun 16, 2017

  1. Started a serious (and hopefully quite definitive) rehaul of unit con… 

    …version code
    Michele Ceriotti committed Jun 16, 2017
    Configuration menu
    Copy the full SHA
    f03c0e3 View commit details
    Browse the repository at this point in the history

Commits on Jun 17, 2017

  1. A first working version

    @ceriottm
    ceriottm committed Jun 17, 2017
    Configuration menu
    Copy the full SHA
    c0db6df View commit details
    Browse the repository at this point in the history

Commits on Jun 19, 2017

  1. Added an (untested) example

    @ceriottm
    ceriottm committed Jun 19, 2017
    Configuration menu
    Copy the full SHA
    17d463e View commit details
    Browse the repository at this point in the history

  2. Corrected some bugs in the units heuristics

    @ceriottm
    ceriottm committed Jun 19, 2017
    Configuration menu
    Copy the full SHA
    3784f3d View commit details
    Browse the repository at this point in the history

Commits on Jun 22, 2017

  1. added conv parameters to print

    @venkatkapil24
    venkatkapil24 committed Jun 22, 2017
    Configuration menu
    Copy the full SHA
    2acc651 View commit details
    Browse the repository at this point in the history

  2. Made regex for regtest detection more inclusive, and simpler

    @ceriottm
    ceriottm committed Jun 22, 2017
    Configuration menu
    Copy the full SHA
    23d9757 View commit details
    Browse the repository at this point in the history

Commits on Jun 23, 2017

  1. Adding documentation of current behavior to the manual.

    Mariana Rossi committed Jun 23, 2017
    Configuration menu
    Copy the full SHA
    570a5c3 View commit details
    Browse the repository at this point in the history

Commits on Jul 17, 2017

  1. Merge branch 'fix-units' of github.com:ceriottm/i-pi-dev into fix-units

    @venkatkapil24
    venkatkapil24 committed Jul 17, 2017
    Configuration menu
    Copy the full SHA
    59bd5cd View commit details
    Browse the repository at this point in the history

Commits on Aug 1, 2017

  1. Just a few checks

    @ceriottm
    ceriottm committed Aug 1, 2017
    Configuration menu
    Copy the full SHA
    f4b3007 View commit details
    Browse the repository at this point in the history

  2. Merge branch 'master' into fix-units

    @ceriottm
    ceriottm committed Aug 1, 2017
    Configuration menu
    Copy the full SHA
    c603669 View commit details
    Browse the repository at this point in the history

Commits on Sep 18, 2017

  1. Spaces and removed comment prints

    @ceriottm
    ceriottm committed Sep 18, 2017
    Configuration menu
    Copy the full SHA
    c6ec3e5 View commit details
    Browse the repository at this point in the history

  2. Merge branch 'master' into fix-units

    @ceriottm
    ceriottm committed Sep 18, 2017
    Configuration menu
    Copy the full SHA
    dcd3ab0 View commit details
    Browse the repository at this point in the history

  3. Clean-up and better docstrings

    @ceriottm
    ceriottm committed Sep 18, 2017
    Configuration menu
    Copy the full SHA
    762cab2 View commit details
    Browse the repository at this point in the history

Commits on Sep 21, 2017

  1. Added a cell_units option to input_file

    @ceriottm
    ceriottm committed Sep 21, 2017
    Configuration menu
    Copy the full SHA
    1b83dff View commit details
    Browse the repository at this point in the history

Commits on Sep 22, 2017

  1. added "quicker" raw functions for printing

    @venkatkapil24
    venkatkapil24 committed Sep 22, 2017
    Configuration menu
    Copy the full SHA
    13609ce View commit details
    Browse the repository at this point in the history

  2. Merge branch 'fix-units' of github.com:ceriottm/i-pi-dev into fix-units 

    Conflicts:
	ipi/engine/initializer.py
    @venkatkapil24
    venkatkapil24 committed Sep 22, 2017
    Configuration menu
    Copy the full SHA
    b211262 View commit details
    Browse the repository at this point in the history

  3. Merge branch 'master' of github.com:ceriottm/i-pi-dev into fix-units

    @venkatkapil24
    venkatkapil24 committed Sep 22, 2017
    Configuration menu
    Copy the full SHA
    62c5a23 View commit details
    Browse the repository at this point in the history

  4. added missing & driver compiles

    @venkatkapil24
    venkatkapil24 committed Sep 22, 2017
    Configuration menu
    Copy the full SHA
    80f2b3a View commit details
    Browse the repository at this point in the history

  5. read_file identifies automatically the dimension of the quantity from… 

    … the comment line if not provided by the user.
    @venkatkapil24
    venkatkapil24 committed Sep 22, 2017
    Configuration menu
    Copy the full SHA
    2481dee View commit details
    Browse the repository at this point in the history

  6. removed debug print statement

    @venkatkapil24
    venkatkapil24 committed Sep 22, 2017
    Configuration menu
    Copy the full SHA
    35666a1 View commit details
    Browse the repository at this point in the history

Commits on Sep 23, 2017

  1. made changes to getacf function

    @venkatkapil24
    venkatkapil24 committed Sep 23, 2017
    Configuration menu
    Copy the full SHA
    0e2bb4a View commit details
    Browse the repository at this point in the history

  2. made xyz2bin, xyz2pdb and bin2xyz compatible with the new infrastructure

    @venkatkapil24
    venkatkapil24 committed Sep 23, 2017
    Configuration menu
    Copy the full SHA
    74682c5 View commit details
    Browse the repository at this point in the history

  3. contract_beads now gives the same result as it used to in the master … 

    …branch.
    @venkatkapil24
    venkatkapil24 committed Sep 23, 2017
    Configuration menu
    Copy the full SHA
    e56b3d8 View commit details
    Browse the repository at this point in the history

  4. Higher verbosity level

    @ceriottm
    ceriottm committed Sep 23, 2017
    Configuration menu
    Copy the full SHA
    ac11f85 View commit details
    Browse the repository at this point in the history

Commits on Sep 27, 2017

  1. Clean-up of the tools and setting verbosity level for some

    @ceriottm
    ceriottm committed Sep 27, 2017
    Configuration menu
    Copy the full SHA
    fb92f22 View commit details
    Browse the repository at this point in the history