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Merge branch 'trunk-patch' into trunk-minor
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joaander committed Jul 8, 2022
2 parents 661faba + 0ef319f commit 43a178a
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4 changes: 2 additions & 2 deletions .pre-commit-config.yaml
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Expand Up @@ -25,7 +25,7 @@ repos:
language: pygrep
types_or: [python, c, c++, cuda, inc]
- repo: https://github.com/pre-commit/pre-commit-hooks
rev: 'v4.1.0'
rev: 'v4.3.0'
hooks:
- id: end-of-file-fixer
exclude_types: [svg]
Expand Down Expand Up @@ -91,7 +91,7 @@ repos:
^hoomd/metal/
)
- repo: https://github.com/pre-commit/mirrors-clang-format
rev: v13.0.1
rev: v14.0.6
hooks:
- id: clang-format
types_or: [c, c++, cuda, inc]
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4 changes: 3 additions & 1 deletion hoomd/hpmc/UpdaterBoxMC.cc
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Expand Up @@ -405,7 +405,9 @@ void UpdaterBoxMC::update(uint64_t timestep)

if (is_oversheared())
{
while (remove_overshear()) { }; // lattice reduction, possibly in several steps
while (remove_overshear())
{
}; // lattice reduction, possibly in several steps
m_exec_conf->msg->notice(5)
<< "Lattice reduction performed at step " << timestep << std::endl;
}
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13 changes: 1 addition & 12 deletions hoomd/hpmc/integrate.py
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Expand Up @@ -252,11 +252,6 @@
path. This inerts depletant particles during every trial move and modifies the
acceptance criterion accordingly. See `Glaser 2015
<https://dx.doi.org/10.1063/1.4935175>`_ for details.
Warning:
The algorithm and API for implicit depletants is **experimental** and will
change in a future minor releases. Specifically, it will switch to accepting
a single type parameter: ``fugacity['A', 'A']`` -> ``fugacity['A']``
"""

from hoomd import _hoomd
Expand Down Expand Up @@ -324,17 +319,11 @@ class HPMCIntegrator(Integrator):
depletant_fugacity (`TypeParameter` [ ``particle type``, `float`]):
Depletant fugacity
:math:`[\\mathrm{volume}^{-1}]` (**default:** ``0``)
:math:`[\\mathrm{volume}^{-1}]` (**default:** 0)
Allows setting the fugacity per particle type, e.g. ``'A'``
refers to a depletant of type **A**.
Warning:
The algorithm and API for implicit depletants is
**experimental** and will change in a future minor releases.
Specifically, it will switch to accepting a single type
parameter: ``fugacity['A', 'A']`` -> ``fugacity['A']``
depletant_ntrial (`TypeParameter` [``particle type``, `int`]):
Multiplicative factor for the number of times a depletant is
inserted. This factor is accounted for in the acceptance criterion
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3 changes: 3 additions & 0 deletions hoomd/hpmc/update.py
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Expand Up @@ -418,6 +418,9 @@ class MuVT(Updater):
(applies to Gibbs ensemble)
ntrial (float): (**default**: 1) Number of configurational bias attempts
to swap depletants
fugacity (`TypeParameter` [ ``particle type``, `float`]):
Particle fugacity
:math:`[\mathrm{volume}^{-1}]` (**default:** 0).
"""

def __init__(self,
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