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fix dashes in nengines argument in docs
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janash committed Oct 7, 2020
1 parent f9b7d24 commit b169127
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2 changes: 1 addition & 1 deletion ELECTRIC/util.py
Original file line number Diff line number Diff line change
Expand Up @@ -244,7 +244,7 @@ def index_fragments(fragment_list, ipoles):
for fragment in fragments:
# These are the atom numbers for the atoms in the specified molecules
fragment_atoms = np.array(np.where(fragment_list == fragment)) + 1
# The pole indices for the speified molecule
# The pole indices for the specified molecule
pole_numbers = [ipoles[atom_index - 1] for atom_index in fragment_atoms[0]]
atoms_pole_numbers.append(np.array(pole_numbers))

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4 changes: 2 additions & 2 deletions README.md
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Expand Up @@ -124,7 +124,7 @@ You can see command line arguments for this driver using the following command f
Here is the help information for the command line arguments:

usage: ELECTRIC.py [-h] -mdi MDI -snap SNAP -probes PROBES
[-nengines NENGINES] [--equil EQUIL]
[--nengines NENGINES] [--equil EQUIL]
[--stride STRIDE] [--byres BYRES] [--bymol]

required arguments:
Expand All @@ -139,7 +139,7 @@ Here is the help information for the command line arguments:

optional arguments:
-h, --help show this help message and exit
-nengines NENGINES This option allows the driver to farm tasks out to
--nengines NENGINES This option allows the driver to farm tasks out to
multiple Tinker engines simultaneously, enabling
parallelization of the electric field analysis
computation. The argument to this option **must** be
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4 changes: 2 additions & 2 deletions docs/usage.rst
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Expand Up @@ -34,7 +34,7 @@ One possible launch command would be:

.. code-block:: bash
`python ${DRIVER_LOC} -probes "1 2 10" -snap coordinates.arc -mdi "-role DRIVER -name driver -method TCP -port 8021" --byres ke15.pdb --equil 51 -nengines 15 &`
`python ${DRIVER_LOC} -probes "1 2 10" -snap coordinates.arc -mdi "-role DRIVER -name driver -method TCP -port 8021" --byres ke15.pdb --equil 51 --nengines 15 &`
where `DRIVER_LOC` is the path to ELECTRIC.py which you set during the configuration step. See the section :ref:`electric settings` for a detailed explanation of command line arguments for ELECTRIC.

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done
# launch the driver
python ${DRIVER_LOC} -probes "32 33 59 60" -snap coordinates.arc -mdi "-role DRIVER -name driver -method TCP -port 8021" --byres ke15.pdb --equil 51 -nengines ${nengines} &
python ${DRIVER_LOC} -probes "32 33 59 60" -snap coordinates.arc -mdi "-role DRIVER -name driver -method TCP -port 8021" --byres ke15.pdb --equil 51 --nengines ${nengines} &
wait
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