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update input parser
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moritzgubler committed Aug 1, 2024
1 parent 642c71b commit 6f5d1c2
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20 changes: 1 addition & 19 deletions doc/users/user_ref.rst
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Expand Up @@ -449,7 +449,7 @@ User input reference
:Forces: Define parameters for the computation of forces.

:red:`Keywords`
:method: Method for computing forces. ``surface_integrals`` (more accurate) uses surface integrals over the quantum mechanical stress tensor, while ``hellmann_feynman`` (slightly faster) uses the Hellmann-Feynman theorem.
:method: Method for computing forces. ``surface_integrals`` (more accurate) uses surface integrals over the quantum mechanical stress tensor, while ``hellmann_feynman`` uses the Hellmann-Feynman theorem.

**Type** ``str``

Expand All @@ -467,24 +467,6 @@ User input reference
**Predicates**
- ``value.lower() in ['low', 'medium', 'high']``

:sphere_averaging: Method for averaging the forces over the nuclear sphere. ``shift`` (default) shifts the centers of the integration spheres, ``radial`` averages the forces by varying the radius of the integration spheres, and ``none`` does not perform any averaging.

**Type** ``str``

**Default** ``shift``

**Predicates**
- ``value.lower() in ['shift', 'radial', 'none']``

:sphere_averaging_precision: Precision of the sphere averaging used in the computation of forces. Determines the number of spheres used in the averaging.

**Type** ``str``

**Default** ``medium``

**Predicates**
- ``value.lower() in ['low', 'medium', 'high']``

:ExternalFields: Define external electromagnetic fields.

:red:`Keywords`
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2 changes: 1 addition & 1 deletion python/mrchem/input_parser/README.md
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@@ -1,2 +1,2 @@
This file was automatically generated by parselglossy on 2024-07-17
This file was automatically generated by parselglossy on 2024-08-01
Editing is *STRONGLY DISCOURAGED*
2 changes: 1 addition & 1 deletion python/mrchem/input_parser/__init__.py
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@@ -1,4 +1,4 @@
# -*- coding: utf-8 -*-

# This file was automatically generated by parselglossy on 2024-07-17
# This file was automatically generated by parselglossy on 2024-08-01
# Editing is *STRONGLY DISCOURAGED*
16 changes: 1 addition & 15 deletions python/mrchem/input_parser/api.py
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@@ -1,6 +1,6 @@
# -*- coding: utf-8 -*-

# This file was automatically generated by parselglossy on 2024-07-17
# This file was automatically generated by parselglossy on 2024-08-01
# Editing is *STRONGLY DISCOURAGED*

from copy import deepcopy
Expand Down Expand Up @@ -372,20 +372,6 @@ def stencil() -> JSONDict:
'type': 'str'},
{ 'default': 'medium',
'name': 'surface_integral_precision',
'predicates': [ 'value.lower() '
"in ['low', "
"'medium', "
"'high']"],
'type': 'str'},
{ 'default': 'shift',
'name': 'sphere_averaging',
'predicates': [ 'value.lower() '
"in ['shift', "
"'radial', "
"'none']"],
'type': 'str'},
{ 'default': 'medium',
'name': 'sphere_averaging_precision',
'predicates': [ 'value.lower() '
"in ['low', "
"'medium', "
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2 changes: 1 addition & 1 deletion python/mrchem/input_parser/cli.py
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@@ -1,6 +1,6 @@
# -*- coding: utf-8 -*-

# This file was automatically generated by parselglossy on 2024-07-17
# This file was automatically generated by parselglossy on 2024-08-01
# Editing is *STRONGLY DISCOURAGED*

import argparse
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20 changes: 1 addition & 19 deletions python/mrchem/input_parser/docs/user_ref.rst
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Expand Up @@ -449,7 +449,7 @@ User input reference
:Forces: Define parameters for the computation of forces.

:red:`Keywords`
:method: Method for computing forces. ``surface_integrals`` (more accurate) uses surface integrals over the quantum mechanical stress tensor, while ``hellmann_feynman`` (slightly faster) uses the Hellmann-Feynman theorem.
:method: Method for computing forces. ``surface_integrals`` (more accurate) uses surface integrals over the quantum mechanical stress tensor, while ``hellmann_feynman`` uses the Hellmann-Feynman theorem.

**Type** ``str``

Expand All @@ -467,24 +467,6 @@ User input reference
**Predicates**
- ``value.lower() in ['low', 'medium', 'high']``

:sphere_averaging: Method for averaging the forces over the nuclear sphere. ``shift`` (default) shifts the centers of the integration spheres, ``radial`` averages the forces by varying the radius of the integration spheres, and ``none`` does not perform any averaging.

**Type** ``str``

**Default** ``shift``

**Predicates**
- ``value.lower() in ['shift', 'radial', 'none']``

:sphere_averaging_precision: Precision of the sphere averaging used in the computation of forces. Determines the number of spheres used in the averaging.

**Type** ``str``

**Default** ``medium``

**Predicates**
- ``value.lower() in ['low', 'medium', 'high']``

:ExternalFields: Define external electromagnetic fields.

:red:`Keywords`
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2 changes: 1 addition & 1 deletion python/mrchem/input_parser/plumbing/lexer.py
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@@ -1,6 +1,6 @@
# -*- coding: utf-8 -*-

# This file was automatically generated by parselglossy on 2024-07-17
# This file was automatically generated by parselglossy on 2024-08-01
# Editing is *STRONGLY DISCOURAGED*

import json
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