Plugins - Revision history

Huebsch: /* Python scripting */

2024-12-19T12:50:46Z

Python scripting

← Older revision		Revision as of 12:50, 19 December 2024
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	<syntaxhighlight lang="python" line>		<syntaxhighlight lang="python" line>
			def structure(constants, additions):
			"""Defines the PLUGINS/STRUCTURE interface"""

	def force_and_stress(constants, additions):		def force_and_stress(constants, additions):
	"""Defines the PLUGINS/FORCE_AND_STRESS interface"""		"""Defines the PLUGINS/FORCE_AND_STRESS interface"""
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	def occupancies(constants, additions):		def occupancies(constants, additions):
	"""Defines the PLUGINS/OCCUPANCIES interface"""		"""Defines the PLUGINS/OCCUPANCIES interface"""

	~~def structure(constants, additions):~~
	~~"""Defines the PLUGINS/STRUCTURE interface"""~~
	</syntaxhighlight>		</syntaxhighlight>

Schlipf: /* Related tags */

2024-12-19T08:11:28Z

Related tags

← Older revision		Revision as of 08:11, 19 December 2024
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	{{TAG\|PLUGINS/OCCUPANCIES}},		{{TAG\|PLUGINS/OCCUPANCIES}},
	{{TAG\|PLUGINS/STRUCTURE}}		{{TAG\|PLUGINS/STRUCTURE}}

			[[Category:Howto]]

Schlipf: /* Python scripting */

2024-12-19T08:10:43Z

Python scripting

← Older revision		Revision as of 08:10, 19 December 2024
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	<syntaxhighlight lang="python" line>		<syntaxhighlight lang="python" line>
			def force_and_stress(constants, additions):
			"""Defines the PLUGINS/FORCE_AND_STRESS interface"""

	def local_potential(constants, additions):		def local_potential(constants, additions):
	"""Defines the PLUGINS/LOCAL_POTENTIAL interface"""		"""Defines the PLUGINS/LOCAL_POTENTIAL interface"""

	def ~~force_and_stress~~(constants, additions):		def machine_learning():
	"""Defines the PLUGINS/~~FORCE_AND_STRESS~~ interface"""		"""Defines the PLUGINS/MACHINE_LEARNING interface"""

			def occupancies(constants, additions):
			"""Defines the PLUGINS/OCCUPANCIES interface"""

	def structure(constants, additions):		def structure(constants, additions):
	"""Defines the PLUGINS/STRUCTURE interface"""		"""Defines the PLUGINS/STRUCTURE interface"""

	~~def occupancies(constants, additions):~~
	~~"""Defines the PLUGINS/OCCUPANCIES interface"""~~
	</syntaxhighlight>		</syntaxhighlight>

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	# <code>constants</code> provides a [https://docs.python.org/3/library/dataclasses.html dataclass] with quantities computed in VASP that must stay constant through the interface. Typically these include "metadata" such as the lattice vectors, number of grid points, etc. Some interfaces also pass in quantities such as the charge density as <code>constants</code>. Please check the page of the specific plugins' tag for more details on which quantities are available as constants. Alternatively, you may print the contents of <code>constants</code>.		# <code>constants</code> provides a [https://docs.python.org/3/library/dataclasses.html dataclass] with quantities computed in VASP that must stay constant through the interface. Typically these include "metadata" such as the lattice vectors, number of grid points, etc. Some interfaces also pass in quantities such as the charge density as <code>constants</code>. Please check the page of the specific plugins' tag for more details on which quantities are available as constants. Alternatively, you may print the contents of <code>constants</code>.
	# <code>additions</code> stores quantities that are allowed to change in the interface. You must use the syntax <code>additions.<quantity-name> += ...</code> in order to change additions. That is, quantities must be "added" (or subtracted) to <code>additions</code> instead assigning them a new value. We use additions for two reasons. First, it makes sure that you use the memory from VASP; otherwise assigning might create a new array in memory and return zero to VASP. Secondly, adding the values allows multiple compatible plugins running at the same time.		# <code>additions</code> stores quantities that are allowed to change in the interface. You must use the syntax <code>additions.<quantity-name> += ...</code> in order to change additions. That is, quantities must be "added" (or subtracted) to <code>additions</code> instead assigning them a new value. We use additions for two reasons. First, it makes sure that you use the memory from VASP; otherwise assigning might create a new array in memory and return zero to VASP. Secondly, adding the values allows multiple compatible plugins running at the same time.
			The machine-learning plugin works a bit different. Please refer to [[PLUGINS/MACHINE_LEARNING\|its documentation]] for more details.

	Each of the above interfaces may be called by VASP depending on the following {{FILE\|INCAR}} tags		Each of the above interfaces may be called by VASP depending on the following {{FILE\|INCAR}} tags

Schlipf: Schlipf moved page Construction:Plugins to Plugins

2024-12-18T09:53:01Z

Schlipf moved page Construction:Plugins to Plugins

← Older revision	Revision as of 09:53, 18 December 2024
(No difference)

Schlipf: /* Python scripting */

2024-12-18T09:52:26Z

Python scripting

← Older revision		Revision as of 09:52, 18 December 2024
Line 24:		Line 24:
	As the names of the input variables suggest,		As the names of the input variables suggest,
	# <code>constants</code> provides a [https://docs.python.org/3/library/dataclasses.html dataclass] with quantities computed in VASP that must stay constant through the interface. Typically these include "metadata" such as the lattice vectors, number of grid points, etc. Some interfaces also pass in quantities such as the charge density as <code>constants</code>. Please check the page of the specific plugins' tag for more details on which quantities are available as constants. Alternatively, you may print the contents of <code>constants</code>.		# <code>constants</code> provides a [https://docs.python.org/3/library/dataclasses.html dataclass] with quantities computed in VASP that must stay constant through the interface. Typically these include "metadata" such as the lattice vectors, number of grid points, etc. Some interfaces also pass in quantities such as the charge density as <code>constants</code>. Please check the page of the specific plugins' tag for more details on which quantities are available as constants. Alternatively, you may print the contents of <code>constants</code>.
	# <code>additions</code> stores quantities that are allowed to change in the interface. You must use the syntax <code>additions.<quantity-name> += ...</code> in order to change additions. That is, quantities must be "added" (or subtracted) to <code>additions</code> instead of them ~~being assigned~~ a new value.		# <code>additions</code> stores quantities that are allowed to change in the interface. You must use the syntax <code>additions.<quantity-name> += ...</code> in order to change additions. That is, quantities must be "added" (or subtracted) to <code>additions</code> instead assigning them a new value. We use additions for two reasons. First, it makes sure that you use the memory from VASP; otherwise assigning might create a new array in memory and return zero to VASP. Secondly, adding the values allows multiple compatible plugins running at the same time.

	Each of the above interfaces may be called by VASP depending on the following {{FILE\|INCAR}} tags		Each of the above interfaces may be called by VASP depending on the following {{FILE\|INCAR}} tags

Schlipf: /* Related tags */

2024-12-18T09:49:44Z

Related tags

← Older revision		Revision as of 09:49, 18 December 2024
Line 43:		Line 43:
	{{TAG\|PLUGINS/MACHINE_LEARNING}},		{{TAG\|PLUGINS/MACHINE_LEARNING}},
	{{TAG\|PLUGINS/OCCUPANCIES}},		{{TAG\|PLUGINS/OCCUPANCIES}},
	{{TAG\|~~PLGUINS~~/STRUCTURE}}		{{TAG\|PLUGINS/STRUCTURE}}

Schlipf: /* Related tags */

2024-12-18T09:49:36Z

Related tags

← Older revision		Revision as of 09:49, 18 December 2024
Line 39:		Line 39:

	== Related tags ==		== Related tags ==
			{{TAG\|PLUGINS/FORCE_AND_STRESS}},
	{{TAG\|PLUGINS/LOCAL_POTENTIAL}},		{{TAG\|PLUGINS/LOCAL_POTENTIAL}},
	{{TAG\|~~PLGUINS~~/~~STRUCTURE~~}},		{{TAG\|PLUGINS/MACHINE_LEARNING}},
	{{TAG\|PLUGINS/~~FORCE_AND_STRESS~~}},		{{TAG\|PLUGINS/OCCUPANCIES}},
	{{TAG\|~~PLUGINS~~/~~OCCUPANCIES~~}}		{{TAG\|PLGUINS/STRUCTURE}}

Schlipf: /* Exposing interfaces through entry-points (advanced) */

2024-12-18T09:48:53Z

Exposing interfaces through entry-points (advanced)

← Older revision		Revision as of 09:48, 18 December 2024
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	==Exposing interfaces through entry-points (advanced)==		==Exposing interfaces through entry-points (advanced)==
	Consider using [https://packaging.python.org/en/latest/specifications/entry-points/ entry points] in cases where you do not want to move <code>vasp_plugin.py</code> to each new VASP calculation directory. Within the group "vasp", add the following lines to your <code>pyproject.toml</code> file for each interface you would like to introduce new functions. For example, if you wanted to access the <code>force_and_stress</code> interface through an entry point, add the following lines to your <code>pyproject.toml</code> file,		Consider using [https://packaging.python.org/en/latest/specifications/entry-points/ entry points] in cases where you do not want to move <code>vasp_plugin.py</code> to each new VASP calculation directory. This is also the approach you should take, if you want to distribute your plugin to other users. Within the group "vasp", add the following lines to your <code>pyproject.toml</code> file for each interface you would like to introduce new functions. For example, if you wanted to access the <code>force_and_stress</code> interface through an entry point, add the following lines to your <code>pyproject.toml</code> file,
	force_and_stress = "/path/to/python_function:force_and_stress"		force_and_stress = "/path/to/python_function:force_and_stress"

Schlipf: /* Python scripting */

2024-12-18T09:47:29Z

Python scripting

← Older revision		Revision as of 09:47, 18 December 2024
Line 9:		Line 9:

	<syntaxhighlight lang="python" line>		<syntaxhighlight lang="python" line>
	def local_potential(constants, additions):		def local_potential(constants, additions):
	"""Defines the PLUGINS/LOCAL_POTENTIAL interface"""		"""Defines the PLUGINS/LOCAL_POTENTIAL interface"""

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	As the names of the input variables suggest,		As the names of the input variables suggest,
	# <code>constants</code> provides a [https://docs.python.org/3/library/dataclasses.html dataclass] with quantities computed in VASP that must stay constant through the interface. Typically these include "metadata" such as the lattice vectors, number of grid points, etc. Some interfaces also pass in quantities such as the charge density as <code>constants</code>. Please check the ~~relevant {{FILE\|INCAR}} pages~~ for more details on which quantities are available as constants. Alternatively, you may print the contents of <code>constants</code>.		# <code>constants</code> provides a [https://docs.python.org/3/library/dataclasses.html dataclass] with quantities computed in VASP that must stay constant through the interface. Typically these include "metadata" such as the lattice vectors, number of grid points, etc. Some interfaces also pass in quantities such as the charge density as <code>constants</code>. Please check the page of the specific plugins' tag for more details on which quantities are available as constants. Alternatively, you may print the contents of <code>constants</code>.
	# <code>additions</code> stores quantities that are allowed to change in the interface. You must use the syntax <code>additions.<quantity-name> += ...</code> in order to change additions. That is, quantities must be "added" (or subtracted) to <code>additions</code> instead of them being assigned a new value.		# <code>additions</code> stores quantities that are allowed to change in the interface. You must use the syntax <code>additions.<quantity-name> += ...</code> in order to change additions. That is, quantities must be "added" (or subtracted) to <code>additions</code> instead of them being assigned a new value.

	Each of the above interfaces may be called by VASP depending on the following {{FILE\|INCAR}} tags		Each of the above interfaces may be called by VASP depending on the following {{FILE\|INCAR}} tags
	~~PLUGINS/LOCAL_POTENTIAL = T ! Modifies the local potential every SCF step~~		{{TAG\|PLUGINS/FORCE_AND_STRESS}} = T ! Modifies the force and stress at the end of the SCF loop
	PLUGINS/FORCE_AND_STRESS = T ! Modifies the force and stress at the end of the SCF loop		{{TAG\|PLUGINS/LOCAL_POTENTIAL}} = T ! Modifies the local potential every SCF step
	PLUGINS/~~STRUCTURE~~ = T ! Modifies the ~~structure at~~ the ~~end of the SCF loop~~		{{TAG\|PLUGINS/MACHINE_LEARNING}} = T ! Replaces the VASP force/stress engine with a machine-learned interatomic potential
	PLUGINS/OCCUPANCIES = T ! Modifies NELECT, EFERMI, SIGMA, ISMEAR, EMIN, EMAX, NUPDOWN at the end of the SCF loop		{{TAG\|PLUGINS/OCCUPANCIES}} = T ! Modifies NELECT, EFERMI, SIGMA, ISMEAR, EMIN, EMAX, NUPDOWN at the end of the SCF loop
			{{TAG\|PLUGINS/STRUCTURE}} = T ! Modifies the structure at the end of the SCF loop
	Navigate to the relevant {{FILE\|INCAR}} tag pages for further information.		Navigate to the relevant {{FILE\|INCAR}} tag pages for further information.

Svijay at 13:48, 16 October 2024

2024-10-16T13:48:17Z

← Older revision		Revision as of 13:48, 16 October 2024
Line 36:		Line 36:
	Consider using [https://packaging.python.org/en/latest/specifications/entry-points/ entry points] in cases where you do not want to move <code>vasp_plugin.py</code> to each new VASP calculation directory. Within the group "vasp", add the following lines to your <code>pyproject.toml</code> file for each interface you would like to introduce new functions. For example, if you wanted to access the <code>force_and_stress</code> interface through an entry point, add the following lines to your <code>pyproject.toml</code> file,		Consider using [https://packaging.python.org/en/latest/specifications/entry-points/ entry points] in cases where you do not want to move <code>vasp_plugin.py</code> to each new VASP calculation directory. Within the group "vasp", add the following lines to your <code>pyproject.toml</code> file for each interface you would like to introduce new functions. For example, if you wanted to access the <code>force_and_stress</code> interface through an entry point, add the following lines to your <code>pyproject.toml</code> file,
	force_and_stress = "/path/to/python_function:force_and_stress"		force_and_stress = "/path/to/python_function:force_and_stress"

			== Related tags ==
			{{TAG\|PLUGINS/LOCAL_POTENTIAL}},
			{{TAG\|PLGUINS/STRUCTURE}},
			{{TAG\|PLUGINS/FORCE_AND_STRESS}},
			{{TAG\|PLUGINS/OCCUPANCIES}}

← Older revision		Revision as of 09:49, 18 December 2024
Line 43:		Line 43:
	{{TAG\|PLUGINS/MACHINE_LEARNING}},		{{TAG\|PLUGINS/MACHINE_LEARNING}},
	{{TAG\|PLUGINS/OCCUPANCIES}},		{{TAG\|PLUGINS/OCCUPANCIES}},
	{{TAG\|~~PLGUINS~~/STRUCTURE}}		{{TAG\|PLUGINS/STRUCTURE}}

← Older revision		Revision as of 09:49, 18 December 2024
Line 39:		Line 39:

	== Related tags ==		== Related tags ==
			{{TAG\|PLUGINS/FORCE_AND_STRESS}},
	{{TAG\|PLUGINS/LOCAL_POTENTIAL}},		{{TAG\|PLUGINS/LOCAL_POTENTIAL}},
	{{TAG\|~~PLGUINS~~/~~STRUCTURE~~}},		{{TAG\|PLUGINS/MACHINE_LEARNING}},
	{{TAG\|PLUGINS/~~FORCE_AND_STRESS~~}},		{{TAG\|PLUGINS/OCCUPANCIES}},
	{{TAG\|~~PLUGINS~~/~~OCCUPANCIES~~}}		{{TAG\|PLGUINS/STRUCTURE}}