Merge pull request #42 from molssi-seamm/dev

Added a number of ReaxFF forcefields.

Author: paulsaxe

HISTORY.rst

@@ -1,6 +1,14 @@
 =======
 History
 =======
+2025.4.7 -- Added a number of ReaxFF forcefields.
+   * Added the ReaxFF forcefields from LAMMPS, plus two from lithium battery work.
+   * Added metadata sections to the forcefield to better support the features of
+     different forcefields.
+   * Improved the listing and display of available forcefields, and made it dynamic so
+     that forcefields added locally are immediately found without needing to restart
+     SEAMM.
+       
 2025.4.1 -- Added support for ReaxFF, which does not need atom type assignment.
 
 2025.3.18 -- Added bis(fluorosulfonyl)imide anion (FSI) to the OPLS-AA and CL&P forcefields

forcefield_step/data/dreiding.frc

@@ -4,6 +4,7 @@
 
 !Ver Ref                Function                   Label
 !--------- ---    ------------------------------   ------
+2025.04.06   1    metadata                         dreiding
 2025.02.14   1    atom_types                       dreiding
 2025.02.14   1    templates                        dreiding
 2025.02.14   1    dreiding_atomic_parameters       dreiding
@@ -15,6 +16,7 @@
 
 !Ver Ref                Function                   Label
 !--------- ---    ------------------------------   ------
+2025.04.06   1    metadata                         dreiding
 2025.02.14   1    atom_types                       dreiding
 2025.02.14   1    templates                        dreiding
 2025.02.14   1    dreiding_atomic_parameters       dreiding
@@ -23,6 +25,13 @@
 2025.02.14   1    dreiding_out_of_plane            dreiding
 
 
+#metadata dreiding
+
+!Version      Ref   Parameter       Value  Description
+!---------  -----  ------------  --------  --------------------------------------
+2025.04.06      1   ff_form      dreiding  The functional form of the forcefield
+
+
 #atom_types           dreiding
 
 ! Version  Ref    Type       Mass  El  # conns           Comment

forcefield_step/data/lithium_battery.frc

@@ -4,13 +4,22 @@
 
 ! Version  Ref                Function             Label
 !--------- ---    ------------------------------   ------
+2025.04.06   1    metadata                         oplsaa
 2023.04.03   1    atom_types                       cathode
 2023.04.03   1    equivalence                      cathode
 2023.04.03   1    buckingham                       cathode
 2023.04.03   1    charges                          cathode
 2023.04.03   1    templates                        cathode
 
 
+#metadata oplsaa
+
+!Version      Ref   Parameter       Value   Description
+!---------  -----  ------------  ---------  --------------------------------------
+2025.04.06      1   ff_form      buckingham  The functional form of the forcefield
+2025.04.06      1   charges      point       How charges should be handled
+
+
 #atom_types cathode
 
 > Atom type definitions for any variant of the lithium battery cathode forcefield

forcefield_step/data/oplsaa.frc

@@ -4,6 +4,7 @@
 
 ! Version  Ref                Function             Label
 !--------- ---    ------------------------------   ------
+2025.04.06   1    metadata                         oplsaa
 2023.01.29   1    atom_types                       oplsaa CL&P ligpargen:optional
 2023.01.29   1    equivalence                      oplsaa CL&P
 2023.01.29   1    charges                          oplsaa CL&P ligpargen:optional
@@ -22,6 +23,7 @@
 
 ! Version  Ref                Function             Label
 !--------- ---    ------------------------------   ------
+2025.04.06   1    metadata                         oplsaa
 2023.01.29   1    atom_types                       oplsaa
 2023.01.29   1    equivalence                      oplsaa
 2023.01.29   1    charges                          oplsaa
@@ -37,6 +39,7 @@
 
 ! Version  Ref                Function             Label
 !--------- ---    ------------------------------   ------
+2025.04.06   1    metadata                         oplsaa
 2023.01.29   1    atom_types                       CL&P
 2023.01.29   1    equivalence                      CL&P
 2023.01.29   1    charges                          CL&P
@@ -52,6 +55,14 @@
 
 #include local:OPLS-AA/ligpargen.frc missing_ok
 
+
+#metadata oplsaa
+
+!Version      Ref   Parameter       Value  Description
+!---------  -----  ------------  --------  --------------------------------------
+2025.04.06      1   ff_form        oplsaa  The functional form of the forcefield
+2025.04.06      1   charges        point   How charges should be handled
+
 #atom_types           oplsaa
 
 > Atom type definitions for any variant of oplsaa

forcefield_step/data/pcff2018.frc

@@ -14,6 +14,7 @@
 
 !Ver Ref                Function             Label
 !--- ---    ------------------------------   ------
+ 1.0  1     metadata                         cff91
  1.0  1     atom_types                       cff91
  1.0  1     equivalence                      cff91
  2.0  1     auto_equivalence                 cff91_auto
@@ -36,6 +37,13 @@
  1.0  1     angle-angle-torsion_1            cff91
 2020.10.5  1 templates                       pcff
 
+
+#metadata cff91
+
+!Version      Ref   Parameter       Value  Description
+!---------  -----  ------------  --------  --------------------------------------
+2025.04.06      1   ff_form        class2  The functional form of the forcefield
+
 #atom_types           cff91
 
 > Atom type definitions for any variant of cff91