espressopp/espressopp

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NameLines of codeMaintainabilityTest coverage
examples/adress/hadress_tetraliquid/hadress_tetraliquid_plain/PressureProfile_Reference.dat
examples/adress/hadress_tetraliquid/hadress_tetraliquid_plain/Tetracryst.py45
F
1 wk
examples/adress/hadress_tetraliquid/hadress_tetraliquid_plain/equilibrated_conf.xyz
examples/adress/hadress_tetraliquid/hadress_tetraliquid_plain/hadress.py170
F
4 days
examples/adress/hadress_tetraliquid/hadress_tetraliquid_plain/table_potential.dat
examples/adress/hadress_water/conf.gro
examples/adress/hadress_water/equilibrated_conf.xyz
examples/adress/hadress_water/grompp.mdp
examples/adress/hadress_water/spcefw.itp
examples/adress/hadress_water/table_CG_CG.tab
examples/adress/hadress_water/table_CG_CG.xvg
examples/adress/hadress_water/topol.top
examples/adress/hadress_water/water.py148
F
4 days
examples/adress/multiple_time_stepping_fadress/conf.gro
examples/adress/multiple_time_stepping_fadress/table_ibi.dat
examples/adress/multiple_time_stepping_fadress/table_tf.xvg
examples/adress/multiple_time_stepping_fadress/topol.top
examples/adress/multiple_time_stepping_fadress/water_mts_fadress.py165
F
4 days
examples/adress/multiple_time_stepping_hadress/conf.gro
examples/adress/multiple_time_stepping_hadress/table_fec.dat
examples/adress/multiple_time_stepping_hadress/topol.top
examples/adress/multiple_time_stepping_hadress/water_mts_hadress.py162
A
0 mins
examples/adress/piadress_water/AdaptivePIwater.py310
F
1 wk
examples/adress/piadress_water/FEC_H.dat
examples/adress/piadress_water/FEC_O.dat
examples/adress/piadress_water/POTS/tableESP_HW_HW.dat
examples/adress/piadress_water/POTS/tableESP_HW_OW.dat
examples/adress/piadress_water/POTS/tableESP_OW_OW.dat
examples/adress/piadress_water/POTS/tableESP_angle.dat
examples/adress/piadress_water/POTS/tableESP_bondHH.dat
examples/adress/piadress_water/POTS/tableESP_bondOH.dat
examples/adress/piadress_water/ThdForce_H.dat
examples/adress/piadress_water/ThdForce_O.dat
examples/adress/piadress_water/input.xyz
examples/analyze_during_integration/analyze_during_integration.py23
A
0 mins
examples/convert_gromacs_tables/convert_gromacs_table.py109
D
2 days
examples/convert_gromacs_tables/table6-12.xvg
examples/electrostatics/electrostatics_example.py112
A
2 hrs
examples/ewald/ewald.espressopp
examples/ewald/ewald.py97
F
3 days
examples/ewald/ewald_result.dat
examples/external_force/external_force.py29
A
0 mins
examples/fix_particles/fix_particles.py21
A
35 mins
examples/force_capping/force_capping.py21
A
0 mins
examples/hierarchical_strategy_for_one-component/README
examples/hierarchical_strategy_for_one-component/fbloop.py246
B
4 hrs
examples/hierarchical_strategy_for_one-component/generate_microscopic-c.py108
C
1 day
examples/hierarchical_strategy_for_one-component/input.txt
examples/hierarchical_strategy_for_one-component/polymer_melt_from_restart.py143
F
3 days
examples/hierarchical_strategy_for_one-component/reinsertion.py248
F
6 days