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This morning, we become aware of a major bug (#807) introduced in OpenFF Toolkit 0.8.1 and that is also present in 0.8.2 which causes van der Waals sigma terms to be off by a factor of 2. This could affect environments created or updated after December 7. Unfortunately, we expect that this affected the main code path that most users follow to assign parameters.
Basically, all energies calculated using these two versions of the Open Force Field Toolkit should be considered incorrect.
We sincerely apologize for this.
The following actions are being taken:
Versions 0.8.1 and 0.8.2 of the Open Force Field Toolkit have been removed from the main label on omnia
A bugfix is being implemented and version 0.8.3 will be released later today
A postmortem will be scheduled for early next week to establish how our development practices can be changed to prevent this from happening in the future
The text was updated successfully, but these errors were encountered:
This morning, we become aware of a major bug (#807) introduced in OpenFF Toolkit 0.8.1 and that is also present in 0.8.2 which causes van der Waals sigma terms to be off by a factor of 2. This could affect environments created or updated after December 7. Unfortunately, we expect that this affected the main code path that most users follow to assign parameters.
Basically, all energies calculated using these two versions of the Open Force Field Toolkit should be considered incorrect.
We sincerely apologize for this.
The following actions are being taken:
The text was updated successfully, but these errors were encountered: