Openforcefields versions

[j-wags]

This table will be updated as a part of the openforcefields release process, per https://github.com/openforcefield/openforcefields/wiki/Release-Process

Close this issue once openforcefield/openff-toolkit#477 is implemented

Filename	DOI	FF line	Release Date	Change in functional form?
openff-2.0.0.offxml		Sage	Late 2020 or Early 2021 (Anticipated)	Likely
openff_unconstrained-2.0.0.offxml		Sage	Late 2020 or Early 2021 (Anticipated)	Likely
openff-1.2.0.offxml		Parsley	May 29, 2020	No
openff_unconstrained-1.2.0.offxml		Parsley	May 29, 2020	No
openff-1.1.1.offxml		Parsley	Apr 14, 2020	No
openff_unconstrained-1.1.1.offxml		Parsley	Apr 14, 2020	No
openff-1.1.0.offxml		Parsley	Mar 3, 2020	No
openff_unconstrained-1.1.0.offxml		Parsley	Mar 3, 2020	No
openff-1.0.1.offxml		Parsley	Apr 14, 2020	No
openff_unconstrained-1.0.1.offxml		Parsley	Apr 14, 2020	No
openff-1.0.0.offxml		Parsley	Oct 12, 2019	No
openff_unconstrained-1.0.0.offxml		Parsley	Oct 12, 2019	No
openff-1.0.0-RC2.offxml		None	Oct 4, 2019	No
openff_unconstrained-1.0.0-RC2.offxml		None	Oct 4, 2019	No
openff-1.0.0-RC1.offxml	None	None	Oct 4, 2019	N/A
openff_unconstrained-1.0.0-RC1.offxml	None	None	Oct 4, 2019	N/A

[j-wags]

(to trigger a notification) I've updated the table above to include openff-1.2.0. The omnia package will be available shortly.

[jchodera]

@j-wags points out that this code will automatically discover all installed force fields!

def find_all_offxml_files():
    """Return a list of the offxml files shipped with the package."""
    file_names = []
    for dir_path in get_forcefield_dirs_paths():
        file_pattern = os.path.join(dir_path, '*.offxml')
        file_paths = [file_path for file_path in glob.glob(file_pattern)]
        file_names.extend([os.path.basename(file_path) for file_path in file_paths])
    return file_names

[mattwthompson]

@jchodera now that 0.7.1 is online, this snippet below is supported out of the box. It's pretty much the same code, but in one place as a public API point

In [1]: import openforcefield; print(openforcefield.__version__)
0.7.1

In [2]: from openforcefield.typing.engines.smirnoff.forcefield import get_available_force_fields

In [3]: get_available_force_fields()
Out[3]:
['openff-1.0.1.offxml',
 'openff-1.1.1.offxml',
 'openff-1.0.0-RC1.offxml',
 'openff-1.2.0.offxml',
 'openff_unconstrained-1.0.0-RC2.offxml',
 'openff_unconstrained-1.1.0.offxml',
 'openff_unconstrained-1.0.0.offxml',
 'openff-1.1.0.offxml',
 'openff-1.0.0.offxml',
 'openff-1.0.0-RC2.offxml',
 'openff_unconstrained-1.0.0-RC1.offxml',
 'openff_unconstrained-1.2.0.offxml',
 'openff_unconstrained-1.0.1.offxml',
 'openff_unconstrained-1.1.1.offxml',
 'smirnoff99Frosst-1.0.2.offxml',
 'smirnoff99Frosst-1.0.0.offxml',
 'smirnoff99Frosst-1.1.0.offxml',
 'smirnoff99Frosst-1.0.4.offxml',
 'smirnoff99Frosst-1.0.8.offxml',
 'smirnoff99Frosst-1.0.6.offxml',
 'smirnoff99Frosst-1.0.3.offxml',
 'smirnoff99Frosst-1.0.1.offxml',
 'smirnoff99Frosst-1.0.5.offxml',
 'smirnoff99Frosst-1.0.9.offxml',
 'smirnoff99Frosst-1.0.7.offxml']

In [4]: get_available_force_fields(full_paths=True)
Out[4]:
['/Users/mwt/Library/Caches/Python-Eggs/openforcefields-1.2.0-py3.7.egg-tmp/openforcefields/offxml/openff-1.0.1.offxml',
 '/Users/mwt/Library/Caches/Python-Eggs/openforcefields-1.2.0-py3.7.egg-tmp/openforcefields/offxml/openff-1.1.1.offxml',
 '/Users/mwt/Library/Caches/Python-Eggs/openforcefields-1.2.0-py3.7.egg-tmp/openforcefields/offxml/openff-1.0.0-RC1.offxml',
 '/Users/mwt/Library/Caches/Python-Eggs/openforcefields-1.2.0-py3.7.egg-tmp/openforcefields/offxml/openff-1.2.0.offxml',
 '/Users/mwt/Library/Caches/Python-Eggs/openforcefields-1.2.0-py3.7.egg-tmp/openforcefields/offxml/openff_unconstrained-1.0.0-RC2.offxml',
 '/Users/mwt/Library/Caches/Python-Eggs/openforcefields-1.2.0-py3.7.egg-tmp/openforcefields/offxml/openff_unconstrained-1.1.0.offxml',
 '/Users/mwt/Library/Caches/Python-Eggs/openforcefields-1.2.0-py3.7.egg-tmp/openforcefields/offxml/openff_unconstrained-1.0.0.offxml',
 '/Users/mwt/Library/Caches/Python-Eggs/openforcefields-1.2.0-py3.7.egg-tmp/openforcefields/offxml/openff-1.1.0.offxml',
 '/Users/mwt/Library/Caches/Python-Eggs/openforcefields-1.2.0-py3.7.egg-tmp/openforcefields/offxml/openff-1.0.0.offxml',
 '/Users/mwt/Library/Caches/Python-Eggs/openforcefields-1.2.0-py3.7.egg-tmp/openforcefields/offxml/openff-1.0.0-RC2.offxml',
 '/Users/mwt/Library/Caches/Python-Eggs/openforcefields-1.2.0-py3.7.egg-tmp/openforcefields/offxml/openff_unconstrained-1.0.0-RC1.offxml',
 '/Users/mwt/Library/Caches/Python-Eggs/openforcefields-1.2.0-py3.7.egg-tmp/openforcefields/offxml/openff_unconstrained-1.2.0.offxml',
 '/Users/mwt/Library/Caches/Python-Eggs/openforcefields-1.2.0-py3.7.egg-tmp/openforcefields/offxml/openff_unconstrained-1.0.1.offxml',
 '/Users/mwt/Library/Caches/Python-Eggs/openforcefields-1.2.0-py3.7.egg-tmp/openforcefields/offxml/openff_unconstrained-1.1.1.offxml',
 '/Users/mwt/Library/Caches/Python-Eggs/smirnoff99frosst-1.1.0-py3.7.egg-tmp/smirnoff99frosst/offxml/smirnoff99Frosst-1.0.2.offxml',
 '/Users/mwt/Library/Caches/Python-Eggs/smirnoff99frosst-1.1.0-py3.7.egg-tmp/smirnoff99frosst/offxml/smirnoff99Frosst-1.0.0.offxml',
 '/Users/mwt/Library/Caches/Python-Eggs/smirnoff99frosst-1.1.0-py3.7.egg-tmp/smirnoff99frosst/offxml/smirnoff99Frosst-1.1.0.offxml',
 '/Users/mwt/Library/Caches/Python-Eggs/smirnoff99frosst-1.1.0-py3.7.egg-tmp/smirnoff99frosst/offxml/smirnoff99Frosst-1.0.4.offxml',
 '/Users/mwt/Library/Caches/Python-Eggs/smirnoff99frosst-1.1.0-py3.7.egg-tmp/smirnoff99frosst/offxml/smirnoff99Frosst-1.0.8.offxml',
 '/Users/mwt/Library/Caches/Python-Eggs/smirnoff99frosst-1.1.0-py3.7.egg-tmp/smirnoff99frosst/offxml/smirnoff99Frosst-1.0.6.offxml',
 '/Users/mwt/Library/Caches/Python-Eggs/smirnoff99frosst-1.1.0-py3.7.egg-tmp/smirnoff99frosst/offxml/smirnoff99Frosst-1.0.3.offxml',
 '/Users/mwt/Library/Caches/Python-Eggs/smirnoff99frosst-1.1.0-py3.7.egg-tmp/smirnoff99frosst/offxml/smirnoff99Frosst-1.0.1.offxml',
 '/Users/mwt/Library/Caches/Python-Eggs/smirnoff99frosst-1.1.0-py3.7.egg-tmp/smirnoff99frosst/offxml/smirnoff99Frosst-1.0.5.offxml',
 '/Users/mwt/Library/Caches/Python-Eggs/smirnoff99frosst-1.1.0-py3.7.egg-tmp/smirnoff99frosst/offxml/smirnoff99Frosst-1.0.9.offxml',
 '/Users/mwt/Library/Caches/Python-Eggs/smirnoff99frosst-1.1.0-py3.7.egg-tmp/smirnoff99frosst/offxml/smirnoff99Frosst-1.0.7.offxml']