Merge pull request #95 from openforcefield/2024.01.0-releaseprep

2024.01.0 releaseprep

Author: j-wags

.zenodo.json

@@ -1,5 +1,10 @@
 {
     "creators": [
+      {
+        "orcid": "0000-0002-7210-1164",
+        "affiliation": "Open Force Field Consortium, Open Molecular Software Foundation, Davis,  CA, USA",
+        "name": "McIsaac, Alexandra"
+      },
       {
         "orcid": "0000-0001-6583-2148",
         "affiliation": "Pharmaceutical Sciences, University of California Irvine, Irvine, CA, USA",

README.md

@@ -28,10 +28,11 @@ Details for each force field in this repository can be found in the following ta
 
 | Filename                                    | DOI                                                                                                       | FF line | Release Date  | Major format changes? |
 |---------------------------------------------|-----------------------------------------------------------------------------------------------------------|---------|---------------|-----------------------|
-| `openff-2.1.1.offxml`                       |                                                                                                           | Sage    | Dec 16, 2023  | No
-| `tip5p-1.0.0.offxml`                        | see `docs/water-models.md`                                                                                | Ports   |               | No                    |
-| `spce-1.0.0.offxml`                         | see `docs/water-models.md`                                                                                | Ports   |               | No                    |
-| `tip4p_ew-1.0.0.offxml`                     | see `docs/water-models.md`                                                                                | Ports   |               | No                    |
+| `openff-2.1.1.offxml`                       |                                                                                                           | Sage    | Jan 22, 2024  | No                    |
+| `openff_unconstrained-2.1.1.offxml`         |                                                                                                           | Sage    | Jan 22, 2024  | No                    |
+| `tip5p-1.0.0.offxml`                        | see `docs/water-models.md`                                                                                | Ports   | Nov 6, 2023   | No                    |
+| `spce-1.0.0.offxml`                         | see `docs/water-models.md`                                                                                | Ports   | Nov 6, 2023   | No                    |
+| `tip4p_ew-1.0.0.offxml`                     | see `docs/water-models.md`                                                                                | Ports   | Nov 6, 2023   | No                    |
 | `opc-1.0.2.offxml`                          | see `docs/water-models.md`                                                                                | Ports   | Aug 9, 2023   | No                    |
 | `opc3-1.0.1.offxml`                         | see `docs/water-models.md`                                                                                | Ports   | Aug 9, 2023   | No                    |
 | `tip3p_fb-1.1.1.offxml`                     | see `docs/water-models.md`                                                                                | Ports   | Aug 9, 2023   | No                    |
@@ -162,7 +163,7 @@ Force fields moving forward will be called `name-X.Y.Z`
 
 - `2023.06.0`: This release adds `opc-1.0.1.offxml`, standardizing the use of the string "kilocalorie_per_mole". It also adds `tip3p-fb-1.1.0.offxml`, which fixes a unit error in the geometric constraints and adds additional ion parameters. Finally, it adds `opc3-1.0.0.offxml` and `tip4p_fb-1.0.0.offxml`.
 
-- `2023.12.16`: This release adds `openff-2.1.1.offxml` and `openff_unconstrained-2.1.1.offxml`, Sage 2.1.1, which has identical parameters to Sage 2.1.0 (originally released in version `2023.05.1` of the `openff-forcefields` package) but adds Xe van der Waals parameters from [Tang, K.T., Toennies, J.P. New combining rules for well parameters and shapes of the van der Waals potential of mixed rare gas systems. Z Phys D - Atoms, Molecules and Clusters 1, 91–101 (1986).](https://doi.org/10.1007/BF01384663)
+- `2024.01.0`: This release adds `openff-2.1.1.offxml` and `openff_unconstrained-2.1.1.offxml`, Sage 2.1.1, which has identical parameters to Sage 2.1.0 (originally released in version `2023.05.1` of the `openff-forcefields` package) but adds Xe van der Waals parameters from [Tang, K.T., Toennies, J.P. New combining rules for well parameters and shapes of the van der Waals potential of mixed rare gas systems. Z Phys D - Atoms, Molecules and Clusters 1, 91–101 (1986).](https://doi.org/10.1007/BF01384663)
 
 #### Acknowledgements
 

openforcefields/offxml/openff-2.1.1.offxml

@@ -1,7 +1,7 @@
 <?xml version="1.0" encoding="utf-8"?>
 <SMIRNOFF version="0.3" aromaticity_model="OEAroModel_MDL">
     <Author>The Open Force Field Initiative</Author>
-    <Date>2023-05-02</Date>
+    <Date>2024-01-19</Date>
     <Constraints version="0.3">
         <Constraint smirks="[#1:1]-[*:2]" id="c1"></Constraint>
         <Constraint smirks="[#1:1]-[#8X2H2+0:2]-[#1]" id="c-tip3p-H-O" distance="0.9572 * angstrom ** 1"></Constraint>
@@ -391,4 +391,4 @@
         <LibraryCharge smirks="[#54:1]" charge1="0.0 * elementary_charge ** 1" id="Xe"></LibraryCharge>
     </LibraryCharges>
     <ToolkitAM1BCC version="0.3"></ToolkitAM1BCC>
-</SMIRNOFF>
+</SMIRNOFF>

openforcefields/offxml/openff_unconstrained-2.1.1.offxml

@@ -1,7 +1,7 @@
 <?xml version="1.0" encoding="utf-8"?>
 <SMIRNOFF version="0.3" aromaticity_model="OEAroModel_MDL">
     <Author>The Open Force Field Initiative</Author>
-    <Date>2023-05-02</Date>
+    <Date>2024-01-19</Date>
     <Constraints version="0.3">
         <Constraint smirks="[#1:1]-[#8X2H2+0:2]-[#1]" id="c-tip3p-H-O" distance="0.9572 * angstrom ** 1"></Constraint>
         <Constraint smirks="[#1:1]-[#8X2H2+0]-[#1:2]" id="c-tip3p-H-O-H" distance="1.5139006545247014 * angstrom ** 1"></Constraint>
@@ -390,4 +390,4 @@
         <LibraryCharge smirks="[#54:1]" charge1="0.0 * elementary_charge ** 1" id="Xe"></LibraryCharge>
     </LibraryCharges>
     <ToolkitAM1BCC version="0.3"></ToolkitAM1BCC>
-</SMIRNOFF>
+</SMIRNOFF>

scripts/add_xe_vdw.py

@@ -25,9 +25,11 @@
 
 sage_21.get_parameter_handler("vdW").parameters.append(xe_vdw_param)
 sage_21.get_parameter_handler("LibraryCharges").parameters.append(xe_charge_param)
+sage_21.date = "2024-01-19"
 sage_21.to_file("../openforcefields/offxml/openff-2.1.1.offxml")
 sage_21_uc.get_parameter_handler("vdW").parameters.append(xe_vdw_param)
 sage_21_uc.get_parameter_handler("LibraryCharges").parameters.append(xe_charge_param)
+sage_21_uc.date = "2024-01-19"
 sage_21_uc.to_file("../openforcefields/offxml/openff_unconstrained-2.1.1.offxml")
 
 # Make sure new FF loads with most recent toolkit version