label electron spin with "espin" instead of "spin" but be backward compatible

doc/src/compute_property_atom.rst

@@ -31,7 +31,7 @@ Syntax
                              corner2x, corner2y, corner2z,
                              corner3x, corner3y, corner3z,
                              i_name, d_name, i2_name[I], d2_name[I],
-                             vfrac, s0, spin, eradius, ervel, erforce,
+                             vfrac, s0, espin, eradius, ervel, erforce,
                              rho, drho, e, de, cv, buckling,
 
   .. parsed-literal::
@@ -76,7 +76,7 @@ Syntax
   .. parsed-literal::
 
            EFF and AWPMD package per-atom properties:
-           spin = electron spin
+           espin = electron spin
            eradius = electron radius
            ervel = electron radial velocity
            erforce = electron radial force
@@ -167,6 +167,10 @@ triangular particles and define the corner points of each triangle.
 In addition, the various per-atom quantities listed above for specific
 packages are only accessible by this command.
 
+.. versionchanged:: TBD
+
+  The *espin* property was previously called *spin*.
+
 Output info
 """""""""""
 

doc/src/read_data.rst

@@ -631,7 +631,7 @@ of analysis.
    * - edpd
      - atom-ID atom-type edpd_temp edpd_cv x y z
    * - electron
-     - atom-ID atom-type q spin eradius x y z
+     - atom-ID atom-type q espin eradius x y z
    * - ellipsoid
      - atom-ID atom-type ellipsoidflag density x y z
    * - full
@@ -663,7 +663,7 @@ of analysis.
    * - tri
      - atom-ID molecule-ID atom-type triangleflag density x y z
    * - wavepacket
-     - atom-ID atom-type charge spin eradius etag cs_re cs_im x y z
+     - atom-ID atom-type charge espin eradius etag cs_re cs_im x y z
    * - hybrid
      - atom-ID atom-type x y z sub-style1 sub-style2 ...
 
@@ -680,11 +680,12 @@ The per-atom values have these meanings and units, listed alphabetically:
 * cv = heat capacity (need units) for SPH particles
 * density = density of particle (mass/distance\^3 or mass/distance\^2 or mass/distance units, depending on dimensionality of particle)
 * diameter = diameter of spherical atom (distance units)
-* esph = energy (need units) for SPH particles
 * edpd_temp = temperature for eDPD particles (temperature units)
 * edpd_cv = volumetric heat capacity for eDPD particles (energy/temperature/volume units)
 * ellipsoidflag = 1 for ellipsoidal particles, 0 for point particles
 * eradius = electron radius (or fixed-core radius)
+* esph = energy (need units) for SPH particles
+* espin = electron spin (+1/-1), 0 = nuclei, 2 = fixed-core, 3 = pseudo-cores (i.e. ECP)
 * etag = integer ID of electron that each wave packet belongs to
 * kradius = kernel radius for SMD particles (distance units)
 * lineflag = 1 for line segment particles, 0 for point or spherical particles
@@ -695,7 +696,6 @@ The per-atom values have these meanings and units, listed alphabetically:
 * mux,muy,muz = components of dipole moment of atom (dipole units)
 * q = charge on atom (charge units)
 * rho = density (need units) for SPH particles
-* spin = electron spin (+1/-1), 0 = nuclei, 2 = fixed-core, 3 = pseudo-cores (i.e. ECP)
 * sp = magnitude of magnetic spin of atom (Bohr magnetons)
 * spx,spy,spz = components of magnetic spin of atom (unit vector)
 * template-atom = which atom within a template molecule the atom is

doc/utils/sphinx-config/false_positives.txt

@@ -974,6 +974,7 @@ Eshelby
 eskm
 Espanol
 esph
+espin
 estretch
 esu
 esub

src/AWPMD/atom_vec_wavepacket.cpp

@@ -39,18 +39,18 @@ AtomVecWavepacket::AtomVecWavepacket(LAMMPS *lmp) : AtomVec(lmp)
   // order of fields in a string does not matter
   // except: fields_data_atom & fields_data_vel must match data file
 
-  fields_grow = {"q",  "spin",    "eradius", "ervel",      "erforce",
+  fields_grow = {"q",  "espin",    "eradius", "ervel",      "erforce",
                  "cs", "csforce", "vforce",  "ervelforce", "etag"};
-  fields_copy = {"q", "spin", "eradius", "ervel", "cs", "etag"};
+  fields_copy = {"q", "espin", "eradius", "ervel", "cs", "etag"};
   fields_comm = {"eradius"};
   fields_comm_vel = {"eradius", "ervel", "cs"};
   fields_reverse = {"erforce", "ervelforce", "vforce", "csforce"};
-  fields_border = {"q", "spin", "eradius", "etag"};
-  fields_border_vel = {"q", "spin", "eradius", "etag", "ervel", "cs"};
-  fields_exchange = {"q", "spin", "eradius", "ervel", "etag", "cs"};
-  fields_restart = {"q", "spin", "eradius", "ervel", "etag", "cs"};
-  fields_create = {"q", "spin", "eradius", "ervel", "etag", "cs"};
-  fields_data_atom = {"id", "type", "q", "spin", "eradius", "etag", "cs", "x"};
+  fields_border = {"q", "espin", "eradius", "etag"};
+  fields_border_vel = {"q", "espin", "eradius", "etag", "ervel", "cs"};
+  fields_exchange = {"q", "espin", "eradius", "ervel", "etag", "cs"};
+  fields_restart = {"q", "espin", "eradius", "ervel", "etag", "cs"};
+  fields_create = {"q", "espin", "eradius", "ervel", "etag", "cs"};
+  fields_data_atom = {"id", "type", "q", "espin", "eradius", "etag", "cs", "x"};
   fields_data_vel = {"id", "v", "ervel"};
 
   setup_fields();
@@ -107,7 +107,8 @@ void AtomVecWavepacket::data_atom_post(int ilocal)
 
 int AtomVecWavepacket::property_atom(const std::string &name)
 {
-  if (name == "spin") return 0;
+  if (name == "espin") return 0;
+  if (name == "spin") return 0;   // backward compatibility
   if (name == "eradius") return 1;
   if (name == "ervel") return 2;
   if (name == "erforce") return 3;

src/EFF/atom_vec_electron.cpp

@@ -53,17 +53,17 @@ AtomVecElectron::AtomVecElectron(LAMMPS *lmp) : AtomVec(lmp)
   // order of fields in a string does not matter
   // except: fields_data_atom & fields_data_vel must match data file
 
-  fields_grow = {"q", "spin", "eradius", "ervel", "erforce"};
-  fields_copy = {"q", "spin", "eradius", "ervel"};
+  fields_grow = {"q", "espin", "eradius", "ervel", "erforce"};
+  fields_copy = {"q", "espin", "eradius", "ervel"};
   fields_comm = {"eradius"};
   fields_comm_vel = {"eradius"};
   fields_reverse = {"erforce"};
-  fields_border = {"q", "spin", "eradius"};
-  fields_border_vel = {"q", "spin", "eradius"};
-  fields_exchange = {"q", "spin", "eradius", "ervel"};
-  fields_restart = {"q", "spin", "eradius", "ervel"};
-  fields_create = {"q", "spin", "eradius", "ervel"};
-  fields_data_atom = {"id", "type", "q", "spin", "eradius", "x"};
+  fields_border = {"q", "espin", "eradius"};
+  fields_border_vel = {"q", "espin", "eradius"};
+  fields_exchange = {"q", "espin", "eradius", "ervel"};
+  fields_restart = {"q", "espin", "eradius", "ervel"};
+  fields_create = {"q", "espin", "eradius", "ervel"};
+  fields_data_atom = {"id", "type", "q", "espin", "eradius", "x"};
   fields_data_vel = {"id", "v", "ervel"};
 
   setup_fields();
@@ -119,7 +119,8 @@ void AtomVecElectron::data_atom_post(int ilocal)
 
 int AtomVecElectron::property_atom(const std::string &name)
 {
-  if (name == "spin") return 0;
+  if (name == "espin") return 0;
+  if (name == "spin") return 0;  // backward compatibility
   if (name == "eradius") return 1;
   if (name == "ervel") return 2;
   if (name == "erforce") return 3;

src/atom.cpp

@@ -480,7 +480,7 @@ void Atom::peratom_create()
 
   // EFF package
 
-  add_peratom("spin",&spin,INT,0);
+  add_peratom("espin",&spin,INT,0);
   add_peratom("eradius",&eradius,DOUBLE,0);
   add_peratom("ervel",&ervel,DOUBLE,0);
   add_peratom("erforce",&erforce,DOUBLE,0,1);     // set per-thread flag
@@ -2706,7 +2706,8 @@ void *Atom::extract(const char *name)
 
   // EFF and AWPMD packages
 
-  if (strcmp(name,"spin") == 0) return (void *) spin;
+  if (strcmp(name,"espin") == 0) return (void *) spin;
+  if (strcmp(name,"spin") == 0) return (void *) spin;  // backward compatibility
   if (strcmp(name,"eradius") == 0) return (void *) eradius;
   if (strcmp(name,"ervel") == 0) return (void *) ervel;
   if (strcmp(name,"erforce") == 0) return (void *) erforce;
@@ -2830,7 +2831,8 @@ int Atom::extract_datatype(const char *name)
   if (strcmp(name,"s0") == 0) return LAMMPS_DOUBLE;
   if (strcmp(name,"x0") == 0) return LAMMPS_DOUBLE_2D;
 
-  if (strcmp(name,"spin") == 0) return LAMMPS_INT;
+  if (strcmp(name,"espin") == 0) return LAMMPS_INT;
+  if (strcmp(name,"spin") == 0) return LAMMPS_INT;   // backwards compatibility
   if (strcmp(name,"eradius") == 0) return LAMMPS_DOUBLE;
   if (strcmp(name,"ervel") == 0) return LAMMPS_DOUBLE;
   if (strcmp(name,"erforce") == 0) return LAMMPS_DOUBLE;