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Make do_constrain_first() independent of t_state
2019-09-05
Pascal Merz
Make do_constrain_first() independent of t_state
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2019-09-03
Pascal Merz
Introduce energy element for modular simulator
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2019-08-28
Pascal Merz
Introduce MicroState for modular simulator
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2019-08-28
Pascal Merz
Introduce signallers for modular integrator
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2019-08-28
Pascal Merz
Introduce the main modular simulator interfaces and...
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2019-08-12
Pascal Merz
Use new setenv function for energyoutput test
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2019-08-05
Pascal Merz
Add trivial const qualifier to energy output
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2019-08-05
Pascal Merz
Add const getter to MDAtoms
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2019-08-05
Pascal Merz
Move ownership of kinetic energy object to ISimulator
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2019-08-05
Pascal Merz
Added Simulator comparison test
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2019-08-05
Pascal Merz
Introduce SimulatorBuilder
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2019-08-02
Pascal Merz
Introduce Simulator base class
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2019-07-31
Pascal Merz
Rename Simulator to LegacySimulator
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2019-07-11
Pascal Merz
Get rid of clang-tidy warning in do_md/rerun/mimic
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2019-07-11
Pascal Merz
Remove dependence of compute_globals on t_state
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2019-07-11
Pascal Merz
Make relax_shell_flexcon independent of t_state
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2019-07-09
Pascal Merz
Added trivial const qualifier to relax_shell_flexcon()
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2019-07-09
Pascal Merz
Const qualifier for forces in update_coords
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2019-07-01
Pascal Merz
Fix module detection for physical validation
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2019-06-24
Pascal Merz
Make global topology constant in trajectory writing
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2019-05-27
Pascal Merz
Clean up renamed simulator.h file
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2019-05-25
Pascal Merz
Remove dependence of mdoutf_write_to_trajectory_files...
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2019-05-25
Pascal Merz
Rename Integrator class
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2019-05-16
Pascal Merz
Use Python 3
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2018-12-10
Pascal Merz
Failproof signal conversion
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2018-09-26
Pascal Merz
(Re-)fix typo in DD load balancing printing
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2018-09-25
Pascal Merz
Remove obsolete braces in do_md()
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2018-09-25
Pascal Merz
Remove rerun from do_md
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2018-09-25
Pascal Merz
Remove unnecessary functionality from do_rerun
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2018-09-25
Pascal Merz
Prepare rerun commit
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2018-09-21
Pascal Merz
Make CGLO_CHECK_NUMBER_OF_BONDED_INTERACTIONS require...
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2018-09-18
Pascal Merz
Documentation fix: Rerun and nstlist
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2018-09-18
Pascal Merz
Introduce stop handler
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2018-09-18
Pascal Merz
Introduce checkpoint handler
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2018-09-18
Pascal Merz
Introduce reset handler
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2018-09-17
Pascal Merz
Fix typo in DD load balancing printing
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2018-09-11
Pascal Merz
Added trivial const qualifiers
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2018-09-11
Pascal Merz
Initialize total_vir and pres in init_md
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2018-04-04
Pascal Merz
Move checkNumberOfBondedInteractions
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2017-12-21
Pascal Merz
Documentation and fixes for physical validation
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2017-11-22
Pascal Merz
Proof of concept: Physical validation suite
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