openff-evaluator

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Error fix: Specify "standard_names=False" when loading pdb into mdtraj

5

## Description This change fixes an error where, for certain host PDBs, pAPRika can lose CONECT bond information during the `release_apply_parameters` windows of APR calculations. The error is given here...

jaketanderson

**Describe the bug** I'm trying to use evaluator to filter papers with Osmotic Coefficient values from ThermoML. I've succesfully created the property type, filtered out dois with osmotic coefficients, converted...

barmoral

ThermoML interface likely broken

19

Just to note this is masking a larger issue whereby the way ThermoML serves files has now changed and probably needs seem deeper inspection / fixes. _Originally posted by @SimonBoothroyd...

mattwthompson

Update for `smirnoff_plugins` 2023

1

## Description Provide a brief description of the PR's purpose here. ## Todos Notable points that this PR has either accomplished or will accomplish. - [ ] Update for `smirnoff_plugins`...

mattwthompson

Add back FreeSolv curation

1

## Description In #496, I removed the FreeSolv curation module, I think a mistake. There's no replacement for Yank, but that doesn't necessarily mean the data provider should be removed....

mattwthompson

Can we standardize small molecule force field parameterization through SystemGenerator?

2

@SimonBoothroyd : We're approaching a new release of OpenMM that would allow us to use the new [`openforcefields.generators.SystemGenerator`](https://github.com/openmm/openmmforcefields#automating-force-field-management-with-systemgenerator) to generate parameterized systems that include small molecules using a common interface...

jchodera

Virtual sites missing from gradient calculations

8

I think that virtual sites are currently missing from property gradient calculations but should be included if present. Currently, evaluator tries to make a system with a reduced number of...

jthorton

tutorial04 - No module named 'forcebalance'

1

Hi! I have an issue while running tutorial04. While trying "forcebalance.evaluator_io import Evaluator_SMIRNOFF" I get "No module named 'forcebalance'" error.

Artem10979

openff-evaluator conda installation problems

3

**Describe the bug** The installation of openff-evaluator in conda is failing to solve environment. The process is killed and installation does not go through. **To Reproduce** In a new/blank conda...

barmoral

unit

16

I'm trying to repeat tutorial02, but I'm facing an issue when trying to obtain the estimated properties. The error message "AttributeError: 'float' object has no attribute 'unit'" is came up....

faranak1991