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  <name>isaacs</name>
  <arch>src</arch>
  <version epoch="0" ver="2.10" rel="1.16"/>
  <checksum type="sha256" pkgid="YES">45538c05b9854913d2bbe1372bd9c17f0931e0d94ce94a47f72f87e595635c1a</checksum>
  <summary>Interactive Structure Analysis of Amorphous and Crystalline Systems</summary>
  <description>Interactive Structure Analysis of Amorphous and Crystalline Systems I.S.A.A.C.S.
is a computer program dedicated to the study of the structural properties of 3D models
of materials (liquid, glass, crystal) and isolated molecules generated using computer simulations.
A wide number of calculations are available:
   *  Radial Distribution Functions RDF (x-ray and neutron)
          o Neutrons and X-rays total RDFs
          o Partial RDFs
          o Bathia-Thornton RDFs [a]

    * Simulation of neutron and X-ray scattering Structure Factors
          o Total structure factors S(q)
          o Partial S(q):
                + Faber-Ziman [b] partial S(q)
                + Ashcroft-Langreth [c, d, e] partial S(q)
                + Bathia-Thornton [f] partial S(q)

    * Bond properties
          o Coordination numbers
          o Structural environments distribution
          o Bond lengths distribution for the first coordination sphere

    * Angles distribution
          o Bond angles distribution
          o Diehdral angles distribution

    * Ring statistics analysis
          o Choice on the chemical species used to initiate the search.
          o Possibilty to look only for ABAB rings.
          o Choice on the nature of the rings to look for:
                + All closed paths in the box
                + King's rings [g, h]
                + Guttman's rings [i]
                + Primitive rings [j, k, l].
                + Strong rings [k].

    * Spherical harmonics as local order parameter
          o Average for each chemical species
          o Average for a user-specified structural environment

    * Bond valence
          o Average for each chemical species
          o Average for a user-specified structural environment

    * Mean Square Displacement MSD
          o Atomic species MSD
          o Directional MSD (x, y, z, xy, xz, yz)
          o Drift of the center of mass

a
    P. Salmon.
    J. Non-Cryst. Solids.., 353:2959-2974, (2007).
b
    T. E. Faber and Ziman J. M.
    Phil. Mag., 11(109):153-173 (1965).
c
    N. W. Ashcroft and D. C. Langreth.
    Phys. Rev., 156(3):685-692 (1967).
d
    N. W. Ashcroft and D. C. Langreth.
    Phys. Rev., 159(3):500-510 (1967).
e
    N. W. Ashcroft and D. C. Langreth.
    Phys. Rev., 166(3):934 (1968).
f
    A. B. Bhatia and D. E. Thornton.
    Phys. Rev. B, 2(8):3004-3012 (1970).
g
    S. V. King.
    Nature, 213:1112 (1967).
h
    D. S. Franzblau.
    Phys. Rev. B, 44(10):4925-4930 (1991).
i
    L. Guttman.
    J. Non-Cryst. Solids., 116:145-147 (1990).
j
    K. Goetzke and H. J. Klein.
    J. Non-Cryst. Solids., 127:215-220 (1991).
k
    X. Yuan and A. N. Cormack.
    Comp. Mat. Sci., 24:343-360 (2002).
l
    F. Wooten.
    Acta Cryst. A, 58(4):346-351 (2002).</description>
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    <rpm:buildhost>goat09</rpm:buildhost>
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  <arch>x86_64</arch>
  <version epoch="0" ver="2.10" rel="1.16"/>
  <checksum type="sha256" pkgid="YES">6aae4ac4b8f055406a609e25e6cd502841d65c1c7ef55df0a52ee9353a11e25a</checksum>
  <summary>Interactive Structure Analysis of Amorphous and Crystalline Systems</summary>
  <description>Interactive Structure Analysis of Amorphous and Crystalline Systems I.S.A.A.C.S.
is a computer program dedicated to the study of the structural properties of 3D models
of materials (liquid, glass, crystal) and isolated molecules generated using computer simulations.
A wide number of calculations are available:
   *  Radial Distribution Functions RDF (x-ray and neutron)
          o Neutrons and X-rays total RDFs
          o Partial RDFs
          o Bathia-Thornton RDFs [a]

    * Simulation of neutron and X-ray scattering Structure Factors
          o Total structure factors S(q)
          o Partial S(q):
                + Faber-Ziman [b] partial S(q)
                + Ashcroft-Langreth [c, d, e] partial S(q)
                + Bathia-Thornton [f] partial S(q)

    * Bond properties
          o Coordination numbers
          o Structural environments distribution
          o Bond lengths distribution for the first coordination sphere

    * Angles distribution
          o Bond angles distribution
          o Diehdral angles distribution

    * Ring statistics analysis
          o Choice on the chemical species used to initiate the search.
          o Possibilty to look only for ABAB rings.
          o Choice on the nature of the rings to look for:
                + All closed paths in the box
                + King's rings [g, h]
                + Guttman's rings [i]
                + Primitive rings [j, k, l].
                + Strong rings [k].

    * Spherical harmonics as local order parameter
          o Average for each chemical species
          o Average for a user-specified structural environment

    * Bond valence
          o Average for each chemical species
          o Average for a user-specified structural environment

    * Mean Square Displacement MSD
          o Atomic species MSD
          o Directional MSD (x, y, z, xy, xz, yz)
          o Drift of the center of mass

a
    P. Salmon.
    J. Non-Cryst. Solids.., 353:2959-2974, (2007).
b
    T. E. Faber and Ziman J. M.
    Phil. Mag., 11(109):153-173 (1965).
c
    N. W. Ashcroft and D. C. Langreth.
    Phys. Rev., 156(3):685-692 (1967).
d
    N. W. Ashcroft and D. C. Langreth.
    Phys. Rev., 159(3):500-510 (1967).
e
    N. W. Ashcroft and D. C. Langreth.
    Phys. Rev., 166(3):934 (1968).
f
    A. B. Bhatia and D. E. Thornton.
    Phys. Rev. B, 2(8):3004-3012 (1970).
g
    S. V. King.
    Nature, 213:1112 (1967).
h
    D. S. Franzblau.
    Phys. Rev. B, 44(10):4925-4930 (1991).
i
    L. Guttman.
    J. Non-Cryst. Solids., 116:145-147 (1990).
j
    K. Goetzke and H. J. Klein.
    J. Non-Cryst. Solids., 127:215-220 (1991).
k
    X. Yuan and A. N. Cormack.
    Comp. Mat. Sci., 24:343-360 (2002).
l
    F. Wooten.
    Acta Cryst. A, 58(4):346-351 (2002).</description>
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  <url>http://isaacs.sourceforge.net/</url>
  <time file="1654531742" build="1654531740"/>
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