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Add (and update) lost input.xml from an old example (i-pi#312)
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* Add (and update) lost input.xml
* Excluded obsolete (and tricky to automate) example from tests
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ceriottm authored Feb 19, 2024
1 parent 6e9ae0a commit 2e3f67d
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30 changes: 30 additions & 0 deletions examples/temp/ph2/rpmd/input.xml
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<simulation verbosity='high'>
<output prefix='run_YYY/testXXX'>
<trajectory stride='1' filename='vel'> v_centroid </trajectory>
<properties stride='1'> [ step, time{picosecond}, conserved{kelvin}, temperature{kelvin}, kinetic_cv{kelvin}, potential{kelvin}, pressure_cv{megapascal}] </properties>
</output>
<total_steps>8000</total_steps>
<prng>
<seed>31415</seed>
</prng>
<ffsocket name='sgdriver' mode='unix'>
<address>run-YYY-XXX</address>
</ffsocket>
<system>
<initialize nbeads='24'>
<file mode="chk"> run_YYY/RESTART </file>
<velocities mode='thermal' units='kelvin'> 25 </velocities>
</initialize>
<forces>
<force forcefield='sgdriver'> </force>
</forces>
<motion mode='dynamics'>
<dynamics mode='nve'>
<timestep units='femtosecond'> 1 </timestep>
</dynamics>
</motion>
<ensemble>
<temperature units='kelvin'>25</temperature>
</ensemble>
</system>
</simulation>
1 change: 1 addition & 0 deletions ipi_tests/examples/excluded_test.txt
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Expand Up @@ -4,6 +4,7 @@ broken/ffdebye/single_particle
broken/lammps/h2o-constraints
broken/lammps/isof-vapor # Isotope-zeta-sc is stopping the termination of the run
broken/lammps/isof-water # Isotope-zeta-sc is stopping the termination of the run
temp/ph2/rpmd # long and complicated

# Needs infrastructure fixing

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