move group2ndx and ndx2group to new EXTRA-COMMAND package. update docs.

This commit is contained in:
Axel Kohlmeyer
2024-06-10 14:14:36 -04:00
parent f5253eb926
commit d61c94c0f3
14 changed files with 34 additions and 3 deletions

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@ -256,6 +256,7 @@ set(STANDARD_PACKAGES
DRUDE DRUDE
EFF EFF
ELECTRODE ELECTRODE
EXTRA-COMMAND
EXTRA-COMPUTE EXTRA-COMPUTE
EXTRA-DUMP EXTRA-DUMP
EXTRA-FIX EXTRA-FIX

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@ -28,6 +28,7 @@ set(ALL_PACKAGES
DRUDE DRUDE
ELECTRODE ELECTRODE
EFF EFF
EXTRA-COMMAND
EXTRA-COMPUTE EXTRA-COMPUTE
EXTRA-DUMP EXTRA-DUMP
EXTRA-FIX EXTRA-FIX

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@ -30,6 +30,7 @@ set(ALL_PACKAGES
DRUDE DRUDE
ELECTRODE ELECTRODE
EFF EFF
EXTRA-COMMAND
EXTRA-COMPUTE EXTRA-COMPUTE
EXTRA-DUMP EXTRA-DUMP
EXTRA-FIX EXTRA-FIX

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@ -24,6 +24,7 @@ set(WIN_PACKAGES
DRUDE DRUDE
ELECTRODE ELECTRODE
EFF EFF
EXTRA-COMMAND
EXTRA-COMPUTE EXTRA-COMPUTE
EXTRA-DUMP EXTRA-DUMP
EXTRA-FIX EXTRA-FIX

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@ -26,6 +26,7 @@ set(ALL_PACKAGES
DRUDE DRUDE
EFF EFF
ELECTRODE ELECTRODE
EXTRA-COMMAND
EXTRA-COMPUTE EXTRA-COMPUTE
EXTRA-DUMP EXTRA-DUMP
EXTRA-FIX EXTRA-FIX

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@ -22,6 +22,7 @@ set(WIN_PACKAGES
DRUDE DRUDE
EFF EFF
ELECTRODE ELECTRODE
EXTRA-COMMAND
EXTRA-COMPUTE EXTRA-COMPUTE
EXTRA-DUMP EXTRA-DUMP
EXTRA-FIX EXTRA-FIX

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@ -52,6 +52,7 @@ page gives those details.
* :ref:`DRUDE <PKG-DRUDE>` * :ref:`DRUDE <PKG-DRUDE>`
* :ref:`EFF <PKG-EFF>` * :ref:`EFF <PKG-EFF>`
* :ref:`ELECTRODE <PKG-ELECTRODE>` * :ref:`ELECTRODE <PKG-ELECTRODE>`
* :ref:`EXTRA-COMMAND <PKG-EXTRA-COMMAND>`
* :ref:`EXTRA-COMPUTE <PKG-EXTRA-COMPUTE>` * :ref:`EXTRA-COMPUTE <PKG-EXTRA-COMPUTE>`
* :ref:`EXTRA-DUMP <PKG-EXTRA-DUMP>` * :ref:`EXTRA-DUMP <PKG-EXTRA-DUMP>`
* :ref:`EXTRA-FIX <PKG-EXTRA-FIX>` * :ref:`EXTRA-FIX <PKG-EXTRA-FIX>`
@ -886,6 +887,22 @@ This package has :ref:`specific installation instructions <electrode>` on the
---------- ----------
.. _PKG-EXTRA-COMMAND:
EXTRA-COMMAND package
---------------------
**Contents:**
Additional compute styles that are less commonly used.
**Supporting info:**
* src/EXTRA-COMMAND: filenames -> commands
* :doc:`general commands <Commands_all>`
----------
.. _PKG-EXTRA-COMPUTE: .. _PKG-EXTRA-COMPUTE:
EXTRA-COMPUTE package EXTRA-COMPUTE package

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@ -158,6 +158,11 @@ whether an extra library is needed to build and use the package:
- :doc:`fix electrode/conp <fix_electrode>` - :doc:`fix electrode/conp <fix_electrode>`
- PACKAGES/electrode - PACKAGES/electrode
- no - no
* - :ref:`EXTRA-COMMAND <PKG-EXTRA-COMMAND>`
- additional command styles
- :doc:`general commands <Commands_all>`
- n/a
- no
* - :ref:`EXTRA-COMPUTE <PKG-EXTRA-COMPUTE>` * - :ref:`EXTRA-COMPUTE <PKG-EXTRA-COMPUTE>`
- additional compute styles - additional compute styles
- :doc:`compute <compute>` - :doc:`compute <compute>`

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@ -55,11 +55,12 @@ from the index file and restored.
Restrictions Restrictions
"""""""""""" """"""""""""
This command requires that atoms have atom IDs, since this is the These commands require that atoms have atom IDs, since this is the
information that is written to the index file. information that is written to the index file.
These commands are part of the COLVARS package. They are only These commands are part of the EXTRA-COMMAND package. They are only
enabled if LAMMPS was built with that package. See the :doc:`Build package <Build_package>` page for more info. enabled if LAMMPS was built with that package. See the
:doc:`Build package <Build_package>` page for more info.
Related commands Related commands
"""""""""""""""" """"""""""""""""

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@ -74,6 +74,7 @@ PACKAGE = \
dpd-smooth \ dpd-smooth \
drude \ drude \
eff \ eff \
extra-command \
extra-compute \ extra-compute \
extra-dump \ extra-dump \
extra-fix \ extra-fix \
@ -167,6 +168,7 @@ PACKMOST = \
dpd-smooth \ dpd-smooth \
drude \ drude \
eff \ eff \
extra-command \
extra-compute \ extra-compute \
extra-dump \ extra-dump \
extra-fix \ extra-fix \