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Merge pull request #89 from MolarVerse/hotfix/1.0.12
Fix: continue_input now giving correct error messages
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Original file line number | Diff line number | Diff line change |
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@@ -6,6 +6,8 @@ build/ | |
_version.py | ||
**/*.ipynb | ||
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.github/.pylint_cache | ||
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.coverage | ||
coverage.xml | ||
htmlcov/ | ||
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# Type of this run | ||
jobtype = qm-md; | ||
# dim = 3d; | ||
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# Number of steps to be performed and timestep in fs; nreset gives the first n steps in which the total momentum is reset | ||
nstep = 20000; timestep = 2.0; nreset = 5; | ||
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# Time integration algorithm | ||
integrator = v-verlet; | ||
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# Request computation of the stress tensor | ||
# (IMPORTANT for virial calculation to the correct pressure) | ||
virial = atomic; # stress_tensor = on; | ||
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# Output frequency of ALL data files | ||
output_freq = 2; | ||
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# Generate Start velocities instead of taking them from the .rst file | ||
# init_velocities = true; | ||
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# Temperature algorithm (Berendsen), Target T in K and Relaxation time in ps | ||
thermostat = velocity_rescaling; temp = 298.15; t_relaxation = 0.1; | ||
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# Pressure coupling algorithm, Target p in bar and Relaxation time in ps | ||
# manostat = berendsen; pressure = 1.013; p_relaxation = 10.0; | ||
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# QM Program and QM script to run the program and parse its output | ||
qm_prog = dftbplus; qm_script = dftbplus_periodic_stress; | ||
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# Activate shake algorithm | ||
shake = on; | ||
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# Files | ||
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start_file = initial_mil68ga.rst; | ||
topology_file= shake.top; | ||
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output_file = mil68ga-md-01.out; | ||
info_file = mil68ga-md-01.info; | ||
energy_file = mil68ga-md-01.en; | ||
traj_file = mil68ga-md-01.xyz; | ||
vel_file = mil68ga-md-01.vel; | ||
charge_file = mil68ga-md-01.chrg; | ||
restart_file = mil68ga-md-01.rst; |