Merge pull request #98 from MineralsCloud/modernization

Modernize project layout, use `pdm`
MineralsCloud · Dec 18, 2023 · 95c8082 · 95c8082
2 parents 09cd73d + 61c0cf5
commit 95c8082
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Showing 35 changed files with 27 additions and 2 deletions.
diff --git a/pyproject.toml b/pyproject.toml
@@ -0,0 +1,27 @@
+[project]
+name = "qha"
+version = "1.1.0"
+description = "A powerful tool for quasi-harmonic approximation"
+authors = [
+    {name = "Qi Zhang", email = "singularitti@outlook.com"},
+]
+dependencies = [
+    "lazy-property>=0.0.1",
+    "mpmath>=1.3.0",
+    "pandas>=2.1.4",
+    "scientific-string>=0.1.0",
+    "scipy>=1.11.4",
+    "text-stream>=0.2.0",
+    "pyyaml>=6.0.1",
+    "matplotlib>=3.8.2",
+]
+requires-python = ">=3.11"
+readme = "README.md"
+license = {text = "GNU General Public License 3"}
+
+[build-system]
+requires = ["pdm-backend"]
+build-backend = "pdm.backend"
+
+[tool.pdm]
+package-type = "library"
diff --git a/qha/tests/__init__.py b/qha/tests/__init__.py
diff --git a/qha/__init__.py → src/qha/__init__.py b/qha/__init__.py → src/qha/__init__.py
diff --git a/qha/basic_io/__init__.py → src/qha/basic_io/__init__.py b/qha/basic_io/__init__.py → src/qha/basic_io/__init__.py
diff --git a/qha/basic_io/input_maker.py → src/qha/basic_io/input_maker.py b/qha/basic_io/input_maker.py → src/qha/basic_io/input_maker.py
diff --git a/qha/basic_io/out.py → src/qha/basic_io/out.py b/qha/basic_io/out.py → src/qha/basic_io/out.py
diff --git a/qha/basic_io/read_input.py → src/qha/basic_io/read_input.py b/qha/basic_io/read_input.py → src/qha/basic_io/read_input.py
diff --git a/qha/calculator.py → src/qha/calculator.py b/qha/calculator.py → src/qha/calculator.py
diff --git a/qha/cli/__init__.py → src/qha/cli/__init__.py b/qha/cli/__init__.py → src/qha/cli/__init__.py
diff --git a/qha/cli/converter.py → src/qha/cli/converter.py b/qha/cli/converter.py → src/qha/cli/converter.py
diff --git a/qha/cli/handler.py → src/qha/cli/handler.py b/qha/cli/handler.py → src/qha/cli/handler.py
diff --git a/qha/cli/parser.py → src/qha/cli/parser.py b/qha/cli/parser.py → src/qha/cli/parser.py
diff --git a/qha/cli/plotter.py → src/qha/cli/plotter.py b/qha/cli/plotter.py → src/qha/cli/plotter.py
diff --git a/qha/cli/runner.py → src/qha/cli/runner.py b/qha/cli/runner.py → src/qha/cli/runner.py
diff --git a/qha/fitting.py → src/qha/fitting.py b/qha/fitting.py → src/qha/fitting.py
diff --git a/qha/grid_interpolation.py → src/qha/grid_interpolation.py b/qha/grid_interpolation.py → src/qha/grid_interpolation.py
diff --git a/qha/multi_configurations/__init__.py → src/qha/multi_configurations/__init__.py b/qha/multi_configurations/__init__.py → src/qha/multi_configurations/__init__.py
diff --git a/...ti_configurations/different_phonon_dos.py → ...ti_configurations/different_phonon_dos.py b/...ti_configurations/different_phonon_dos.py → ...ti_configurations/different_phonon_dos.py
diff --git a/qha/multi_configurations/same_phonon_dos.py → ...a/multi_configurations/same_phonon_dos.py b/qha/multi_configurations/same_phonon_dos.py → ...a/multi_configurations/same_phonon_dos.py
diff --git a/qha/plotting.py → src/qha/plotting.py b/qha/plotting.py → src/qha/plotting.py
diff --git a/qha/settings.py → src/qha/settings.py b/qha/settings.py → src/qha/settings.py
diff --git a/qha/single_configuration.py → src/qha/single_configuration.py b/qha/single_configuration.py → src/qha/single_configuration.py
diff --git a/qha/statmech.py → src/qha/statmech.py b/qha/statmech.py → src/qha/statmech.py
diff --git a/qha/thermodynamics.py → src/qha/thermodynamics.py b/qha/thermodynamics.py → src/qha/thermodynamics.py
diff --git a/qha/tools.py → src/qha/tools.py b/qha/tools.py → src/qha/tools.py
diff --git a/qha/type_aliases.py → src/qha/type_aliases.py b/qha/type_aliases.py → src/qha/type_aliases.py
diff --git a/qha/unit_conversion.py → src/qha/unit_conversion.py b/qha/unit_conversion.py → src/qha/unit_conversion.py
diff --git a/qha/v2p.py → src/qha/v2p.py b/qha/v2p.py → src/qha/v2p.py
diff --git a/tests/__init__.py b/tests/__init__.py
diff --git a/qha/tests/test_different_phonon_dos.py → tests/test_different_phonon_dos.py b/qha/tests/test_different_phonon_dos.py → tests/test_different_phonon_dos.py
diff --git a/qha/tests/test_overall_run.py → tests/test_overall_run.py b/qha/tests/test_overall_run.py → tests/test_overall_run.py
diff --git a/qha/tests/test_read_input.py → tests/test_read_input.py b/qha/tests/test_read_input.py → tests/test_read_input.py
diff --git a/qha/tests/test_samevdos_overall.py → tests/test_samevdos_overall.py b/qha/tests/test_samevdos_overall.py → tests/test_samevdos_overall.py
diff --git a/qha/tests/test_single_configuration.py → tests/test_single_configuration.py b/qha/tests/test_single_configuration.py → tests/test_single_configuration.py
diff --git a/qha/tests/test_unit_conversion.py → tests/test_unit_conversion.py b/qha/tests/test_unit_conversion.py → tests/test_unit_conversion.py