diff --git a/pyproject.toml b/pyproject.toml new file mode 100644 index 0000000..555a914 --- /dev/null +++ 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 deleted file mode 100644 index e8eb7d2..0000000 --- a/qha/tests/__init__.py +++ /dev/null @@ -1,2 +0,0 @@ -#!/usr/bin/env python3 -# Created at Mar 19, 2018, by Qi Zhang diff --git a/qha/__init__.py b/src/qha/__init__.py similarity index 100% rename from qha/__init__.py rename to src/qha/__init__.py diff --git a/qha/basic_io/__init__.py b/src/qha/basic_io/__init__.py similarity index 100% rename from qha/basic_io/__init__.py rename to src/qha/basic_io/__init__.py diff --git a/qha/basic_io/input_maker.py b/src/qha/basic_io/input_maker.py similarity index 100% rename from qha/basic_io/input_maker.py rename to src/qha/basic_io/input_maker.py diff --git a/qha/basic_io/out.py b/src/qha/basic_io/out.py similarity index 100% rename from qha/basic_io/out.py rename to src/qha/basic_io/out.py diff --git a/qha/basic_io/read_input.py b/src/qha/basic_io/read_input.py similarity index 100% rename from qha/basic_io/read_input.py rename to src/qha/basic_io/read_input.py diff --git a/qha/calculator.py b/src/qha/calculator.py similarity index 100% rename from qha/calculator.py rename to src/qha/calculator.py diff --git a/qha/cli/__init__.py b/src/qha/cli/__init__.py similarity index 100% rename from qha/cli/__init__.py rename to src/qha/cli/__init__.py diff --git a/qha/cli/converter.py b/src/qha/cli/converter.py similarity index 100% rename from qha/cli/converter.py rename to src/qha/cli/converter.py diff --git a/qha/cli/handler.py b/src/qha/cli/handler.py similarity index 100% rename from qha/cli/handler.py rename to src/qha/cli/handler.py diff --git a/qha/cli/parser.py b/src/qha/cli/parser.py similarity index 100% rename from qha/cli/parser.py rename to src/qha/cli/parser.py diff --git a/qha/cli/plotter.py b/src/qha/cli/plotter.py similarity index 100% rename from qha/cli/plotter.py rename to src/qha/cli/plotter.py diff --git a/qha/cli/runner.py b/src/qha/cli/runner.py similarity index 100% rename from qha/cli/runner.py rename to src/qha/cli/runner.py diff --git a/qha/fitting.py b/src/qha/fitting.py similarity index 100% rename from qha/fitting.py rename to src/qha/fitting.py diff --git a/qha/grid_interpolation.py b/src/qha/grid_interpolation.py similarity index 100% rename from qha/grid_interpolation.py rename to src/qha/grid_interpolation.py diff --git a/qha/multi_configurations/__init__.py b/src/qha/multi_configurations/__init__.py similarity index 100% rename from qha/multi_configurations/__init__.py rename to src/qha/multi_configurations/__init__.py diff --git a/qha/multi_configurations/different_phonon_dos.py b/src/qha/multi_configurations/different_phonon_dos.py similarity index 100% rename from qha/multi_configurations/different_phonon_dos.py rename to src/qha/multi_configurations/different_phonon_dos.py diff --git a/qha/multi_configurations/same_phonon_dos.py b/src/qha/multi_configurations/same_phonon_dos.py similarity index 100% rename from qha/multi_configurations/same_phonon_dos.py rename to src/qha/multi_configurations/same_phonon_dos.py diff --git a/qha/plotting.py b/src/qha/plotting.py similarity index 100% rename from qha/plotting.py rename to src/qha/plotting.py diff --git a/qha/settings.py b/src/qha/settings.py similarity index 100% rename from qha/settings.py rename to src/qha/settings.py diff --git a/qha/single_configuration.py b/src/qha/single_configuration.py similarity index 100% rename from qha/single_configuration.py rename to src/qha/single_configuration.py diff --git a/qha/statmech.py b/src/qha/statmech.py similarity index 100% rename from qha/statmech.py rename to src/qha/statmech.py diff --git a/qha/thermodynamics.py b/src/qha/thermodynamics.py similarity index 100% rename from qha/thermodynamics.py rename to src/qha/thermodynamics.py diff --git a/qha/tools.py b/src/qha/tools.py similarity index 100% rename from qha/tools.py rename to src/qha/tools.py diff --git a/qha/type_aliases.py b/src/qha/type_aliases.py similarity index 100% rename from qha/type_aliases.py rename to src/qha/type_aliases.py diff --git a/qha/unit_conversion.py b/src/qha/unit_conversion.py similarity index 100% rename from qha/unit_conversion.py rename to src/qha/unit_conversion.py diff --git a/qha/v2p.py b/src/qha/v2p.py similarity index 100% rename from qha/v2p.py rename to src/qha/v2p.py diff --git a/tests/__init__.py b/tests/__init__.py new file mode 100644 index 0000000..e69de29 diff --git a/qha/tests/test_different_phonon_dos.py b/tests/test_different_phonon_dos.py similarity index 100% rename from qha/tests/test_different_phonon_dos.py rename to tests/test_different_phonon_dos.py diff --git a/qha/tests/test_overall_run.py b/tests/test_overall_run.py similarity index 100% rename from qha/tests/test_overall_run.py rename to tests/test_overall_run.py diff --git a/qha/tests/test_read_input.py b/tests/test_read_input.py similarity index 100% rename from qha/tests/test_read_input.py rename to tests/test_read_input.py diff --git a/qha/tests/test_samevdos_overall.py b/tests/test_samevdos_overall.py similarity index 100% rename from qha/tests/test_samevdos_overall.py rename to tests/test_samevdos_overall.py diff --git a/qha/tests/test_single_configuration.py b/tests/test_single_configuration.py similarity index 100% rename from qha/tests/test_single_configuration.py rename to tests/test_single_configuration.py diff --git a/qha/tests/test_unit_conversion.py b/tests/test_unit_conversion.py similarity index 100% rename from qha/tests/test_unit_conversion.py rename to tests/test_unit_conversion.py