Merge branch 'develop' into distributed-grids

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/src/set.rst

@@ -15,10 +15,11 @@ Syntax
 * one or more keyword/value pairs may be appended
 * keyword = *type* or *type/fraction* or *type/ratio* or *type/subset*
   or *mol* or *x* or *y* or *z* or *vx* or *vy* or *vz* or *charge* or
-  *dipole* or *dipole/random* or *quat* or *spin* or *spin/random* or
-  *quat* or *quat/random* or *diameter* or *shape* or
-  *length* or *tri* or *theta* or *theta/random* or *angmom* or
-  *omega* or *mass* or *density* or *density/disc* or
+  *dipole* or *dipole/random* or *quat* or *spin/atom* or *spin/atom/random* or
+  *spin/electron* or *radius/electron* or
+  *quat* or *quat/random* or *diameter* or *shape* or *length* or *tri* or
+  *theta* or *theta/random* or *angmom* or *omega* or
+  *mass* or *density* or *density/disc* or
   *volume* or *image* or *bond* or *angle* or *dihedral* or
   *improper* or *sph/e* or *sph/cv* or *sph/rho* or
   *smd/contact/radius* or *smd/mass/density* or *dpd/theta* or
@@ -55,13 +56,17 @@ Syntax
        *dipole/random* value = seed Dlen
          seed = random # seed (positive integer) for dipole moment orientations
          Dlen = magnitude of dipole moment (dipole units)
-       *spin* values = g x y z
+       *spin/atom* values = g x y z
          g = magnitude of magnetic spin vector (in Bohr magneton's unit)
          x,y,z = orientation of magnetic spin vector
          any of x,y,z can be an atom-style variable (see below)
-       *spin/random* value = seed Dlen
+       *spin/atom/random* value = seed Dlen
          seed = random # seed (positive integer) for magnetic spin orientations
          Dlen = magnitude of magnetic spin vector (in Bohr magneton's unit)
+       *radius/electron* values = eradius
+         eradius = electron radius (or fixed-core radius) (distance units)
+       *spin/electron* value = espin
+         espin = electron spin (+1/-1), 0 = nuclei, 2 = fixed-core, 3 = pseudo-cores (i.e. ECP)
        *quat* values = a b c theta
          a,b,c = unit vector to rotate particle around via right-hand rule
          theta = rotation angle (degrees)
@@ -277,14 +282,28 @@ the orientation of a particular atom is the same, regardless of how
 many processors are being used.  This keyword does not allow use of an
 atom-style variable.
 
-Keyword *spin* uses the specified g value to set the magnitude of the
+.. versionchanged:: TBD
+
+Keyword *spin/atom* uses the specified g value to set the magnitude of the
 magnetic spin vectors, and the x,y,z values as components of a vector
 to set as the orientation of the magnetic spin vectors of the selected
-atoms.
+atoms.  This keyword was previously called *spin*.
 
-Keyword *spin/random* randomizes the orientation of the magnetic spin
+.. versionchanged:: TBD
+
+Keyword *spin/atom/random* randomizes the orientation of the magnetic spin
 vectors for the selected atoms and sets the magnitude of each to the
-specified *Dlen* value.
+specified *Dlen* value.  This keyword was previously called *spin/random*.
+
+.. versionadded:: TBD
+
+Keyword *radius/electron* uses the specified value to set the radius of
+electrons or fixed cores.
+
+.. versionadded:: TBD
+
+Keyword *spin/electron* sets the spin of an electron (+/- 1) or indicates
+nuclei (=0), fixed-cores (=2), or pseudo-cores (= 3).
 
 Keyword *quat* uses the specified values to create a quaternion
 (4-vector) that represents the orientation of the selected atoms.  The