openpathsampling-cli 0.3.1

This is a minor update to fix a bug in packaging.

Bugs fixed

• Add compat/__init__.py (#82)

openpathsampling-cli 0.3.0

This is a long overdue release for the OPS CLI. This brings in some major user-friendly experiences (the compile command, as well as one that isn't official, but you wizard-types out there should be able to figure it out).

This also includes important updates for modern versions of OpenMM and OpenPathSampling.

API Break: The plugin infrastructure for the OPS CLI has changed. See #48 for details.

Enhancements

• Fill in information for compile docs (#67)
• Automatic build of docs for compile command (#64)
• Wizard pauses (#62)
• Wizard improvements: more help; improvements loading from OPS files (#58)
• Preserve plugin load order with OrderedSet (#60)
• Wizard: !quit command should give option to save (#63)
• Wizard rewrite (#54)
• compile command: Simulation setup with YAML or JSON (#43)
• Simulation Setup Wizard (#41)
• New plugin infrastructure (#48 #API break)

Bugs fixed

• Fix error in output for contents (#73)
• Wizard: Fix uncaught exception if user input is empty (#65)

Miscellaneous improvements

• Silence annoying pymbar warnings (#77)
• SPEC0/NEP29: Add Python 3.12, drop Python 3.9 (#78 #ci)
• Add help to compile; make it visible in CLI help (#76)
• Update badge; copyright in LICENSE (#75)
• Fix CI problems (#74 #ci)
• update copyright to 2022 (#70)
• Stop excluding tests from coverage (#69)
• pylint/flake8: paths_cli.wizard (#66)
• pylint/flake8: paths_cli.compiling (#59)
• Remove plugins/ directory (#61)
• Fix CodeCov action (#56 #ci)
• Drop Python 3.6 support (#55)
• switch codecov bash uploader for their github action (#53 #ci)
• Remove nc from descriptions of OPS files (#51)
• Updates for OpenMM 7.6 (#50 #upstream changed)
• fix typo in error message (#49)
• Fix tests for moved CVs in OPS 1.5 (#46 #upstream changed)

openpathsampling-cli 0.2.1

This release of the OPS CLI fixes a bug in how namespace plugins were managed. Now the correct namespace to use is paths_cli_plugins, as opposed to paths_cli.plugins.

Bugs fixed

• Fix namespace plugins (#42)

Miscellaneous improvements

• Fix One-Pot-TPS; switch badge to GitHub actions (#40)
• Fix problem building docs (#39)

openpathsampling-cli 0.2.0

This release of the OPS CLI includes support for SimStore (starting in OPS 1.4). With the CLI, you can use either SimStore or netcdfplus, but you cannot mix the two.

This version also introduces the md command, which will run an arbitrary ensemble until a subtrajectory satisfies it: useful when setting up simulations.

Additionally, several existing commands were made more flexible.

New features and enhancements

• New command: md (#35)
• Allow multiple uses of --init-conds (#34)
• Add --table option in contents (#33)
• SimStore Support (#29)

openpathsampling-cli 0.1.1

The main purpose of the 0.1.1 release is to test the new release process using GitHub Actions.

Miscellaneous improvements

• Improvements to the docs (#28)
• Switch CI to GitHub Actions (#30, #31)

openpathsampling-cli 0.1.0

OpenPathSampling-CLI 0.1 is ready for users!

We're starting out with only a few commands; see the readme file for an overview, or the documentation for details (particularly aimed at developers.)

This release provides an improved plugin management approach over what was available in 0.0.3, and brings test coverage to 100%.

Enhancements

• Update plugin management approach (#19)

Miscellaneous improvements

• Switch to CodeCov; bump autorelease travis (#23)
• Command tests (#22)

openpathsampling-cli 0.0.3

OpenPathSampling-CLI 0.0.3 brings several small under-the-hood improvements.

Enhancements

• Add --log (logging conf) option to main command (#15)

Miscellaneous improvements

• Refactor parameters (#17) #refactor
• Restructure file functions (#14) #refactor
• CLI tests (#16)
• Fix docs (#18) #docs

openpathsampling-cli 0.0.2

Releases in the 0.0.x sequence are for debugging our automated release process.

openpathsampling-cli 0.0.1

Releases in the 0.0.x sequence are for debugging our automated release process.