Unverified Commit 1372c20d authored by Axel Kohlmeyer's avatar Axel Kohlmeyer
Browse files

Merge branch 'DOI' of github.com:e-kwsm/lammps into doc-cleanup

parents 23a402dd 8af9d403

cmake/README.md

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@@ -1383,8 +1383,8 @@ cmake -C ../cmake/presets/all_on.cmake -C ../cmake/presets/nolib.cmake -D PKG_GP 
  Some potentials that are also implemented in the Yet Another Force Field (YAFF) code.

  The expressions and their use are discussed in the following papers:

  <ul>

    <li><a href="http://dx.doi.org/10.1002/jcc.23877" target="_blank">Vanduyfhuys et al., J. Comput. Chem., 36 (13), 1015-1027 (2015)</a></li>

    <li><a href="http://dx.doi.org/10.1002/jcc.25173" target="_blank">Vanduyfhuys et al., J. Comput. Chem., 39 (16), 999-1011 (2018)</a></li>

    <li><a href="https://doi.org/10.1002/jcc.23877" target="_blank">Vanduyfhuys et al., J. Comput. Chem., 36 (13), 1015-1027 (2015)</a></li>

    <li><a href="https://doi.org/10.1002/jcc.25173" target="_blank">Vanduyfhuys et al., J. Comput. Chem., 39 (16), 999-1011 (2018)</a></li>

  </ul>

  </td>

  <td>

cmake/presets/all_off.cmake

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@@ -7,11 +7,11 @@ set(ALL_PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS CORESHELL DIPOLE GPU 
        SRD VORONOI

        USER-ADIOS USER-ATC USER-AWPMD USER-BOCS USER-CGDNA USER-CGSDK

        USER-COLVARS USER-DIFFRACTION USER-DPD USER-DRUDE USER-EFF USER-FEP

        USER-H5MD USER-INTEL USER-LB USER-MANIFOLD USER-MEAMC USER-MESO

        USER-H5MD USER-INTEL USER-LB USER-MANIFOLD USER-MEAMC USER-MESODPD

        USER-MGPT USER-MISC USER-MOFFF USER-MOLFILE USER-NETCDF USER-OMP

        USER-PHONON USER-PLUMED USER-PTM USER-QMMM USER-QTB USER-QUIP

        USER-REAXC USER-SCAFACOS USER-SDPD USER-SMD USER-SMTBQ USER-SPH

        USER-TALLY USER-UEF USER-VTK USER-YAFF)

        USER-REACTION USER-REAXC USER-SCAFACOS USER-SDPD USER-SMD USER-SMTBQ

        USER-SPH USER-TALLY USER-UEF USER-VTK USER-YAFF)



foreach(PKG ${ALL_PACKAGES})

  set(PKG_${PKG} OFF CACHE BOOL "" FORCE)

cmake/presets/all_on.cmake

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@@ -9,11 +9,11 @@ set(ALL_PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS CORESHELL DIPOLE GPU 
        SRD VORONOI

        USER-ADIOS USER-ATC USER-AWPMD USER-BOCS USER-CGDNA USER-CGSDK

        USER-COLVARS USER-DIFFRACTION USER-DPD USER-DRUDE USER-EFF USER-FEP

        USER-H5MD USER-INTEL USER-LB USER-MANIFOLD USER-MEAMC USER-MESO

        USER-H5MD USER-INTEL USER-LB USER-MANIFOLD USER-MEAMC USER-MESODPD

        USER-MGPT USER-MISC USER-MOFFF USER-MOLFILE USER-NETCDF USER-OMP

        USER-PHONON USER-PLUMED USER-PTM USER-QMMM USER-QTB USER-QUIP

        USER-REAXC USER-SCAFACOS USER-SDPD USER-SMD USER-SMTBQ USER-SPH

        USER-TALLY USER-UEF USER-VTK USER-YAFF)

        USER-REACTION USER-REAXC USER-SCAFACOS USER-SDPD USER-SMD USER-SMTBQ

        USER-SPH USER-TALLY USER-UEF USER-VTK USER-YAFF)



foreach(PKG ${ALL_PACKAGES})

  set(PKG_${PKG} ON CACHE BOOL "" FORCE)

cmake/presets/most.cmake

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@@ -2,13 +2,13 @@ 
# external libraries. Compared to all_on.cmake some more unusual packages

# are removed. The resulting binary should be able to run most inputs.



set(ALL_PACKAGES ASPHERE CLASS2 COLLOID CORESHELL DIPOLE

        GRANULAR KSPACE MANYBODY MC MISC MOLECULE OPT PERI

        PYTHON QEQ REPLICA RIGID SHOCK SNAP SRD VORONOI

        USER-CGDNA USER-CGSDK USER-COLVARS USER-DIFFRACTION USER-DPD

        USER-DRUDE USER-FEP USER-MEAMC USER-MESO

        USER-MISC USER-MOFFF USER-OMP USER-PHONON USER-REAXC

        USER-SPH USER-SMD USER-UEF USER-YAFF)

set(ALL_PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS CORESHELL

        DIPOLE GRANULAR KSPACE MANYBODY MC MISC MOLECULE OPT PERI

        POEMS PYTHON QEQ REPLICA RIGID SHOCK SNAP SPIN SRD VORONOI

        USER-CGDNA USER-CGSDK USER-COLVARS USER-DIFFRACTION

        USER-DPD USER-DRUDE USER-FEP USER-MEAMC USER-MESODPD

        USER-MISC USER-MOFFF USER-OMP USER-PHONON USER-REACTION

        USER-REAXC USER-SPH USER-SMD USER-UEF USER-YAFF)



foreach(PKG ${ALL_PACKAGES})

  set(PKG_${PKG} ON CACHE BOOL "" FORCE)

doc/src/Howto_tip4p.rst

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@@ -41,7 +41,7 @@ coefficients. 
|



For the TIP4/Ice model (J Chem Phys, 122, 234511 (2005);

http://dx.doi.org/10.1063/1.1931662) these values can be used:

https://doi.org/10.1063/1.1931662) these values can be used:



| O mass = 15.9994

| H mass =  1.008
@@ -57,7 +57,7 @@ http://dx.doi.org/10.1063/1.1931662) these values can be used: 
|



For the TIP4P/2005 model (J Chem Phys, 123, 234505 (2005);

http://dx.doi.org/10.1063/1.2121687), these values can be used:

https://doi.org/10.1063/1.2121687), these values can be used:



| O mass = 15.9994

| H mass =  1.008

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