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de96b3a2
·
PG-PuReMD: remove extraneous block synchronization.
·
Jun 29, 2023
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pg-puremd-charge-solver-opt-sdsc-hackaton
5d3dc24d
·
PG-PuReMD: fix cross-stream race conditions on intermediary force calculation...
·
Aug 05, 2021
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dummy-atom-support
dddd2882
·
sPuReMD: add dummy atom support for other geometry file formats (PDB, custom)....
·
Jun 23, 2021
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tensorflow_update_v2
3baf5716
·
sPuReMD: add MKL support for ELM method
·
Apr 29, 2021
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restraint_support
d337939a
·
improve init. and allocation logic for restraints
·
Apr 16, 2021
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energy_minim
159969c9
·
Update restraint related functions
·
Apr 15, 2021
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new_setup
de615d2a
·
sPuReMD: fixes for non-file I/O setup / reset functions (qmmm, etc.).
·
Feb 03, 2021
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tensorflow_update
4aa2637a
·
Merge branch 'master' into tensorflow_update
·
Jan 17, 2020
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qeq-nonzero-net-charge
8a19b5e9
·
Fix q_net calculation: update u.
·
Jun 09, 2016
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