updated .gitignore and Purge.list, and author info, and added URL to the SPICA web.

doc/src/Packages_details.rst

@@ -376,7 +376,9 @@ Several pair styles and an angle style which implement the
 coarse-grained SPICA (formerly called SDK) model which enables
 simulation of biological or soft material systems.
 
-**Author:** Axel Kohlmeyer (Temple U).
+**Original Author:** Axel Kohlmeyer (Temple U).
+
+**Maintainers:** Yusuke Miyazaki and Wataru Shinoda (Okayama U).
 
 **Supporting info:**
 
@@ -386,6 +388,7 @@ simulation of biological or soft material systems.
 * :doc:`angle_style spica <angle_spica>`
 * examples/PACKAGES/cgspica
 * https://www.lammps.org/pictures.html#cg
+* https://www.spica-ff.org/
 
 ----------
 

doc/src/pair_spica.rst

@@ -82,6 +82,7 @@ given by
 as required for the SPICA (formerly called SDK) and the pSPICA Coarse-grained MD parameterization discussed in 
 :ref:`(Shinoda) <Shinoda3>`, :ref:`(DeVane) <DeVane>`, :ref:`(Seo) <Seo>`, and :ref:`(Miyazaki) <Miyazaki>`.  
 Rc is the cutoff.
+Summary information on these force fields can be found at https://www.spica-ff.org
 
 Style *lj/spica/coul/long* computes the adds Coulombic interactions
 with an additional damping factor applied so it can be used in

src/.gitignore

@@ -409,8 +409,8 @@
 /angle_mm3.h
 /angle_quartic.cpp
 /angle_quartic.h
-/angle_sdk.cpp
+/angle_spica.cpp
-/angle_sdk.h
+/angle_spica.h
 /angle_table.cpp
 /angle_table.h
 /atom_vec_angle.cpp
@@ -990,7 +990,7 @@
 /improper_umbrella.h
 /interlayer_taper.h
 /kissfft.h
-/lj_sdk_common.h
+/lj_spica_common.h
 /math_complex.h
 /math_vector.h
 /message.cpp
@@ -1218,12 +1218,12 @@
 /pair_lj_long_tip4p_long.h
 /pair_lj_cut_tgpu.cpp
 /pair_lj_cut_tgpu.h
-/pair_lj_sdk.cpp
+/pair_lj_spica.cpp
-/pair_lj_sdk.h
+/pair_lj_spica.h
-/pair_lj_sdk_coul_long.cpp
+/pair_lj_spica_coul_long.cpp
-/pair_lj_sdk_coul_long.h
+/pair_lj_spica_coul_long.h
-/pair_lj_sdk_coul_msm.cpp
+/pair_lj_spica_coul_msm.cpp
-/pair_lj_sdk_coul_msm.h
+/pair_lj_spica_coul_msm.h
 /pair_lj_sf_dipole_sf.cpp
 /pair_lj_sf_dipole_sf.h
 /pair_lj_switch3_coulgauss_long.cpp

src/CG-SPICA/README

@@ -38,18 +38,15 @@ style, since the number of charged atom types is usually small.
 To exploit this property, the use of the kspace_style pppm/cg is
 recommended over regular pppm.
 
-The person who created this package is Axel Kohlmeyer at Temple U
+Original Author: Axel Kohlmeyer (akohlmey at gmail.com) at Temple U . 
-(akohlmey at gmail.com). Contact him directly if you have questions.
+Maintainers    : Yusuke Miyazaki (ymiyazaki93 at gmail.com) and 
-
+                 Wataru Shinoda (shinoda at okayama-u.ac.jp) at Okayama U. 
-The person who added a new function type (LJ12_5) to this package is
+Contact them if you have questions about his code.
-Yusuke Miyazaki at Okayama U (ymiyazaki93 at gmail.com). Contact him
-if you have questions about his code.
 
 ---------------------------------
 
 Thanks for contributions, support and testing goes to
 
-Wataru Shinoda (Okayama University)
 Russell DeVane (Procter & Gamble)
 Michael L. Klein (Temple University, Philadelphia)
 Balasubramanian Sundaram (JNCASR, Bangalore)

src/Purge.list

@@ -51,6 +51,30 @@ lmpinstalledpkgs.h
 lmpgitversion.h
 mliap_model_python_couple.cpp
 mliap_model_python_couple.h
+# renamed on 11 July 2022
+lj_sdk_common.h
+angle_sdk.cpp
+pair_lj_sdk.cpp
+pair_lj_sdk_coul_msm.cpp
+pair_lj_sdk_coul_long.h
+pair_lj_sdk_coul_msm.h
+angle_sdk.h
+pair_lj_sdk.h
+pair_lj_sdk_coul_long.cpp
+pair_lj_sdk_kokkos.h
+pair_lj_sdk_kokkos.cpp
+pair_lj_sdk_gpu.cpp
+pair_lj_sdk_gpu.h
+pair_lj_sdk_coul_long_gpu.cpp
+pair_lj_sdk_coul_long_gpu.h
+pair_lj_sdk_omp.h
+pair_lj_sdk_coul_msm_omp.cpp
+pair_lj_sdk_coul_long_omp.h
+angle_sdk_omp.cpp
+pair_lj_sdk_omp.cpp
+pair_lj_sdk_coul_msm_omp.h
+pair_lj_sdk_coul_long_omp.cpp
+angle_sdk_omp.h
 # removed on 8 April 2022
 fix_client_md.cpp
 fix_client_md.h