feature/SOF 7878

pyproject.toml

@@ -23,7 +23,7 @@ dependencies = [
     "pydantic>=2.0",
     "mat3ra-esse",
     "mat3ra-code",
-    "mat3ra-utils[extra]"
+    "mat3ra-utils[extra]  @ git+https://github.com/Exabyte-io/utils.git@5f17ac3e7ab242f2c387b5691c8d8cacc6d59f3f"
 ]
 
 [project.optional-dependencies]

src/py/mat3ra/ade/template.py

@@ -3,7 +3,13 @@
 
 from mat3ra.code.entity import InMemoryEntitySnakeCase
 from mat3ra.esse.models.software.template import TemplateSchema
-from mat3ra.utils.extra.jinja import render_jinja_with_error_handling
+from mat3ra.utils.extra.jinja import (
+    JINJA_EXPRESSION_PATTERN,
+    NUMERIC_VALUE_PATTERN,
+    render_jinja_with_error_handling,
+    replace_in_template_content,
+    wrap_in_raw_block,
+)
 from pydantic import Field
 
 from .context.context_provider import ContextProvider
@@ -35,6 +41,17 @@ def get_rendered(self) -> str:
     def set_content(self, text: str) -> None:
         self.content = text
 
+    def replace_in_content(self, pattern: str, replacement: str) -> None:
+        self.content = replace_in_template_content(self.content, pattern, replacement)
+
+    def replace_variable_value(self, variable_name: str, new_value: str) -> None:
+        pattern = rf"{variable_name}\s*=\s*(?:{NUMERIC_VALUE_PATTERN}|{JINJA_EXPRESSION_PATTERN})"
+        self.replace_in_content(pattern, f"{variable_name} = {new_value}")
+
+    @staticmethod
+    def format_as_scope_reference(variable_name: str) -> str:
+        return wrap_in_raw_block("{{ " + variable_name + " }}")
+
     def set_rendered(self, text: str) -> None:
         self.rendered = text
 

tests/fixtures/application_hash.json

@@ -1,8 +1,8 @@
 {
-  "standata": {
-    "name": "espresso",
-    "version": "6.3",
-    "build": "GNU"
-  },
-  "hash": "e4f4762afefb659c36b6ac2d08d860cc"
-}
+    "standata": {
+        "name": "espresso",
+        "version": "6.3",
+        "build": "GNU"
+    },
+    "hash": "bc4593c715c85ee9f1ac5f9e790b490d"
+}

tests/py/test_template.py

@@ -157,6 +157,25 @@
     **TEMPLATE_DEFAULT_FIELDS,
 }
 
+CONTENT_DEGAUSS_NUMERIC = "degauss = 0.005\n"
+CONTENT_ECUTWFC_JINJA = "ecutwfc = {{ cutoffs.wavefunction }}\n"
+CONTENT_MIXING_BETA_SCIENTIFIC = "mixing_beta = 1e-3\n"
+CONTENT_NO_MATCH = "no_match\n"
+
+PATTERN_DEGAUSS_NUMERIC = r"degauss\s*=\s*[\d.e+\-]+"
+PATTERN_OTHER_NUMERIC = r"other\s*=\s*[\d.e+\-]+"
+
+REPLACEMENT_DEGAUSS = "degauss = NEW"
+REPLACEMENT_OTHER = "other = x"
+NEW_VALUE = "NEW"
+
+EXPECTED_DEGAUSS_REPLACED = "degauss = NEW\n"
+EXPECTED_ECUTWFC_REPLACED = "ecutwfc = NEW\n"
+EXPECTED_MIXING_BETA_REPLACED = "mixing_beta = NEW\n"
+
+EXPECTED_RAW_SCOPE_DEGAUSS = "{% raw %}{{ degauss }}{% endraw %}"
+EXPECTED_RAW_SCOPE_CUTOFFS_WF = "{% raw %}{{ cutoffs_wf }}{% endraw %}"
+
 
 @pytest.mark.parametrize(
     "config,expected_fields",
@@ -287,3 +306,41 @@ def test_render_with_external_context_and_provider():
     template.add_context_provider(PROVIDER_KPATH)
     template.render(EXTERNAL_CONTEXT_KPATH)
     assert template.get_rendered() == EXPECTED_EXTERNAL_CONTEXT_RENDER
+
+
+@pytest.mark.parametrize(
+    "content,pattern,replacement,expected",
+    [
+        (CONTENT_DEGAUSS_NUMERIC, PATTERN_DEGAUSS_NUMERIC, REPLACEMENT_DEGAUSS, EXPECTED_DEGAUSS_REPLACED),
+        (CONTENT_NO_MATCH, PATTERN_OTHER_NUMERIC, REPLACEMENT_OTHER, CONTENT_NO_MATCH),
+    ],
+)
+def test_replace_in_content(content, pattern, replacement, expected):
+    template = Template(name="test.in", content=content)
+    template.replace_in_content(pattern, replacement)
+    assert template.content == expected
+
+
+@pytest.mark.parametrize(
+    "content,variable_name,new_value,expected",
+    [
+        (CONTENT_DEGAUSS_NUMERIC, "degauss", NEW_VALUE, EXPECTED_DEGAUSS_REPLACED),
+        (CONTENT_ECUTWFC_JINJA, "ecutwfc", NEW_VALUE, EXPECTED_ECUTWFC_REPLACED),
+        (CONTENT_MIXING_BETA_SCIENTIFIC, "mixing_beta", NEW_VALUE, EXPECTED_MIXING_BETA_REPLACED),
+    ],
+)
+def test_replace_variable_value(content, variable_name, new_value, expected):
+    template = Template(name="test.in", content=content)
+    template.replace_variable_value(variable_name, new_value)
+    assert template.content == expected
+
+
+@pytest.mark.parametrize(
+    "variable_name,expected",
+    [
+        ("degauss", EXPECTED_RAW_SCOPE_DEGAUSS),
+        ("cutoffs_wf", EXPECTED_RAW_SCOPE_CUTOFFS_WF),
+    ],
+)
+def test_format_as_scope_reference(variable_name, expected):
+    assert Template.format_as_scope_reference(variable_name) == expected