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materialsvirtuallab · Oct 16, 2024 · 72d1e0c · 72d1e0c
1 parent 84ce5e3
commit 72d1e0c
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Showing 10 changed files with 4 additions and 3 deletions.
diff --git a/pyproject.toml b/pyproject.toml
@@ -42,8 +42,9 @@ version = "0.0.4"
 [project.optional-dependencies]
 models = ["chgnet>=0.3.8", "mace-torch>=0.3.6", "matgl>=1.0.0", "sevenn>=0.9.3", "maml>=2024.6.13", "dgl<=2.1.0", "torch<=2.2.1"]
 
-[tool.setuptools]
-packages = ["matcalc"]
+[tool.setuptools.packages.find]
+where = ["src"]
+include = ["matcalc", "matcalc.*"]
 
 [build-system]
 requires = ["oldest-supported-numpy", "setuptools>=58.0.3"]

diff --git a/matcalc/__init__.py → src/matcalc/__init__.py b/matcalc/__init__.py → src/matcalc/__init__.py
diff --git a/matcalc/base.py → src/matcalc/base.py b/matcalc/base.py → src/matcalc/base.py
diff --git a/matcalc/elasticity.py → src/matcalc/elasticity.py b/matcalc/elasticity.py → src/matcalc/elasticity.py
diff --git a/matcalc/eos.py → src/matcalc/eos.py b/matcalc/eos.py → src/matcalc/eos.py
diff --git a/matcalc/neb.py → src/matcalc/neb.py b/matcalc/neb.py → src/matcalc/neb.py
diff --git a/matcalc/phonon.py → src/matcalc/phonon.py b/matcalc/phonon.py → src/matcalc/phonon.py
diff --git a/matcalc/qha.py → src/matcalc/qha.py b/matcalc/qha.py → src/matcalc/qha.py
@@ -153,7 +153,7 @@ def calc(self, structure: Structure) -> dict:
             "thermal_expansion_coefficients": List of volumetric thermal expansion coefficients at corresponding
                 temperatures (in Kelvin^-1),
             "gibbs_free_energies": List of Gibbs free energies at corresponding temperatures (in eV),
-            "bulk_modulus_P": List of bulk modulus at constant presure at corresponding temperatures (in GPa),
+            "bulk_modulus_P": List of bulk modulus at constant pressure at corresponding temperatures (in GPa),
             "heat_capacity_P": List of heat capacities at constant pressure at corresponding temperatures (in J/K/mol),
             "gruneisen_parameters": List of Gruneisen parameters at corresponding temperatures,
         }

diff --git a/matcalc/relaxation.py → src/matcalc/relaxation.py b/matcalc/relaxation.py → src/matcalc/relaxation.py
diff --git a/matcalc/utils.py → src/matcalc/utils.py b/matcalc/utils.py → src/matcalc/utils.py