Skip to content

Commit 562f369

Browse files
authored
v0.2.0 pre release (#158)
* revert Interchange pin to main * Updated CHANGELOG for 0.2.0 * Update environment.yml
1 parent 9f07c1a commit 562f369

File tree

4 files changed

+15
-49
lines changed

4 files changed

+15
-49
lines changed

docs/CHANGELOG.rst

Lines changed: 14 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -4,6 +4,20 @@ pontibus Change Log
44

55
.. current developments
66
7+
v0.2.0
8+
====================
9+
10+
**Added:**
11+
12+
* The ability to solvate systems using OpenMM for the RFE Protocol (PR #140).
13+
14+
**Changed:**
15+
16+
* The default solvation backend for RFE calculations is now OpenMM and
17+
the target density is 0.75 g/L.
18+
19+
20+
721
v0.1
822
====================
923

environment.yml

Lines changed: 1 addition & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -5,7 +5,7 @@ dependencies:
55
- pip
66
- gufe >=1.6
77
- openff-toolkit >0.16.0
8-
- openff-interchange >=0.4.4
8+
- openff-interchange >=0.4.8
99
- openff-nagl-base >=0.3.3
1010
# OpenFE stack deps
1111
- openfe >=1.6
@@ -36,5 +36,4 @@ dependencies:
3636
- pytest-xdist
3737
# docs
3838
- pip:
39-
- git+https://github.com/openforcefield/openff-interchange@main
4039
- git+https://github.com/OpenFreeEnergy/ofe-sphinx-theme@a45f3edd5bc3e973c1a01b577c71efa1b62a65d6

news/openmm_solvation.rst

Lines changed: 0 additions & 23 deletions
This file was deleted.

news/solvation_default.rst

Lines changed: 0 additions & 24 deletions
This file was deleted.

0 commit comments

Comments
 (0)