quant-met 0.0.18__tar.gz → 0.0.20__tar.gz

{quant_met-0.0.18 → quant_met-0.0.20}/.github/workflows/check_version.yml

@@ -13,7 +13,7 @@ jobs:
     runs-on: ubuntu-latest
     if: ${{ startsWith(github.head_ref, 'release') }}
     steps:
-      - uses: getsentry/action-setup-venv@v2.1.0
+      - uses: getsentry/action-setup-venv@v2.1.1
         id: venv
         with:
           python-version: 3.12.2

quant_met-0.0.20/.github/workflows/codspeed.yml

@@ -0,0 +1,39 @@
+# SPDX-FileCopyrightText: 2024 Tjark Sievers
+#
+# SPDX-License-Identifier: MIT
+
+name: CodSpeed
+
+#on:
+#  push:
+#    branches:
+#      - "main"
+#  pull_request:
+#  workflow_dispatch:
+
+jobs:
+  benchmarks:
+    name: Run benchmarks
+    runs-on: ubuntu-latest
+    defaults:
+      run:
+        shell: bash -el {0}
+    steps:
+      - uses: actions/checkout@v4
+        with:
+          fetch-depth: 0
+      - uses: actions/checkout@v4
+      - uses: conda-incubator/setup-miniconda@v3
+        with:
+          activate-environment: quant-met-dev
+          environment-file: environment.yml
+          python-version: 3.12
+          auto-activate-base: false
+      - run: cd edipack2triqs && pip install .
+      - run: pip install .
+      - run: conda list
+      - name: Run benchmarks
+        uses: CodSpeedHQ/action@v3
+        with:
+          token: ${{ secrets.CODSPEED_TOKEN }}
+          run: pytest tests/ --codspeed

{quant_met-0.0.18 → quant_met-0.0.20}/.github/workflows/integration_tests.yml

@@ -19,21 +19,21 @@ jobs:
     name: Integration tests
     if: ${{ contains(github.event.head_commit.message, 'needs-integration') || github.ref == 'refs/heads/main' || startsWith(github.ref, 'refs/tags/') }}
     runs-on: ubuntu-latest
+    defaults:
+      run:
+        shell: bash -el {0}
     steps:
       - uses: actions/checkout@v4
         with:
           fetch-depth: 0
-      - name: Setup python
-        uses: actions/setup-python@v5
+      - uses: actions/checkout@v4
+      - uses: conda-incubator/setup-miniconda@v3
         with:
-          python-version: "3.12"
-      - name: Install tox and uv
-        run: python -m pip install uv
-      - name: Setup uv
-        run: uv venv
-      - name: Install tox-uv
-        run: uv tool install tox --with tox-uv
-      - name: Install tox-gh
-        run: uv pip install tox-gh>=1.2
+          activate-environment: quant-met-dev
+          environment-file: environment.yml
+          python-version: 3.12
+          auto-activate-base: false
+      - run: cd edipack2triqs && pip install .
+      - run: pip install .
       - name: Run test suite
         run: uv tool run tox -e py312 -- --with-slow-integration

{quant_met-0.0.18 → quant_met-0.0.20}/.github/workflows/unit_tests.yml

@@ -18,23 +18,23 @@ jobs:
   test:
     name: Unit tests
     runs-on: ubuntu-latest
+    defaults:
+      run:
+        shell: bash -el {0}
     steps:
       - uses: actions/checkout@v4
         with:
           fetch-depth: 0
-      - name: Setup python
-        uses: actions/setup-python@v5
+      - uses: actions/checkout@v4
+      - uses: conda-incubator/setup-miniconda@v3
         with:
-          python-version: "3.12"
-      - name: Install tox and uv
-        run: python -m pip install uv
-      - name: Setup uv
-        run: uv venv
-      - name: Install tox-uv
-        run: uv tool install tox --with tox-uv
-      - name: Install tox-gh
-        run: uv pip install tox-gh>=1.2
+          activate-environment: quant-met-dev
+          environment-file: environment.yml
+          python-version: 3.12
+          auto-activate-base: false
+      - run: cd edipack2triqs && pip install .
+      - run: pip install .
       - name: Run test suite
-        run: uv tool run tox -- --without-slow-integration
+        run: tox -- --without-slow-integration
       - name: Coveralls
         uses: coverallsapp/github-action@v2

{quant_met-0.0.18 → quant_met-0.0.20}/CHANGELOG.rst

@@ -1,3 +1,31 @@
+.. SPDX-FileCopyrightText: 2024 Tjark Sievers
+..
+.. SPDX-License-Identifier: MIT
+
+.. _changelog-0.0.20:
+
+0.0.20 — 2025-03-07
+-------------------
+
+Added
+^^^^^
+
+- First implementation of EDIpack library for DMFT
+
+Fixed
+^^^^^
+
+- Multiplied the current in y direction in mean field instead of summing it up
+
+.. _changelog-0.0.19:
+
+0.0.19 — 2025-02-28
+-------------------
+
+Fixed
+^^^^^
+
+- Routine for finding T_C now work even for small absolute values of the gaps
 
 .. _changelog-0.0.18:
 
@@ -8,9 +36,6 @@ Added
 ^^^^^
 
 - Control parameter to calculate SC current, superfluid weight and free energy in scf calculation
-.. SPDX-FileCopyrightText: 2024 Tjark Sievers
-..
-.. SPDX-License-Identifier: MIT
 
 .. _changelog-0.0.17:
 

{quant_met-0.0.18 → quant_met-0.0.20}/Makefile

@@ -16,31 +16,24 @@ else
 	CONDA_ACTIVATE=. $$(conda info --base)/etc/profile.d/conda.sh ; conda activate
 endif
 
-build:
-	$(CONDA_ACTIVATE) $(CONDA_ENV_NAME) && poetry build
-
-
-
 .PHONY: help
 help: # Show help for each of the Makefile recipes.
 	@grep -E '^[a-zA-Z0-9 -]+:.*#'  Makefile | sort | while read -r l; do printf "\033[1;32m$$(echo $$l | cut -f 1 -d':')\033[00m:$$(echo $$l | cut -f 2- -d'#')\n"; done
 
 
-.PHONY: clean
-clean: # Clean up build files.
-	@rm -r dist/
-
-
 environment: # Install the development environment.
 ifeq (True,$(HAS_CONDA))
 ifneq ("$(wildcard $(MY_ENV_DIR))","") # check if the directory is there
 	@echo ">>> Found $(CONDA_ENV_NAME) environment in $(MY_ENV_DIR)."
-	conda env update -f environment.yml -n $(CONDA_ENV_NAME) --prune
+	conda env update --file=environment.yml -n $(CONDA_ENV_NAME) --prune
 else
 	@echo ">>> Detected conda, but $(CONDA_ENV_NAME) is missing in $(ENV_DIR). Installing ..."
-	conda env create -f environment.yml -n $(CONDA_ENV_NAME)
+	conda env create --file=environment.yml -n $(CONDA_ENV_NAME)
 endif
-	$(CONDA_ACTIVATE) $(CONDA_ENV_NAME) && poetry install
+	git clone git@github.com:krivenko/edipack2triqs.git
+	$(CONDA_ACTIVATE) $(CONDA_ENV_NAME) && cd edipack2triqs && pip install .
+	rm -rf edipack2triqs
+	$(CONDA_ACTIVATE) $(CONDA_ENV_NAME) && pip install -e .
 	$(CONDA_ACTIVATE) $(CONDA_ENV_NAME) && pre-commit install
 	@echo ">>> Everything installed, use 'conda activate $(CONDA_ENV_NAME)' to use the environment."
 else

{quant_met-0.0.18 → quant_met-0.0.20}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: quant-met
-Version: 0.0.18
+Version: 0.0.20
 Summary: Calculate superconductivity in flat-band systems.
 Author-email: Tjark Sievers <tsievers@physnet.uni-hamburg.de>
 License-File: LICENSE.txt
@@ -13,6 +13,7 @@ Requires-Dist: numpy<2.1
 Requires-Dist: numpydantic>=1.6.6
 Requires-Dist: pandas>=2.2.3
 Requires-Dist: pydantic>=2.10.4
+Requires-Dist: pyyaml>=6.0.2
 Requires-Dist: scipy>=1.15.0
 Requires-Dist: tables>=3.10.2
 Description-Content-Type: text/markdown

{quant_met-0.0.18 → quant_met-0.0.20}/docs/source/example_input_T_C.yaml

@@ -6,9 +6,9 @@ model:
   name: DressedGraphene
   hopping_gr: 1
   hopping_x: 0
-  hopping_x_gr_a: 0.00
+  hopping_x_gr_a: 1.3
   chemical_potential: 0.0
-  hubbard_int_orbital_basis: [0.1756, 0.1756, 0.1756]
+  hubbard_int_orbital_basis: [0.01, 0.01, 0.01]
   lattice_constant: 3
 
 control:

quant_met-0.0.20/docs/source/example_input_dmft.yaml

@@ -0,0 +1,32 @@
+# SPDX-FileCopyrightText: 2024 Tjark Sievers
+#
+# SPDX-License-Identifier: MIT
+
+model:
+  name: DressedGraphene
+  hopping_gr: 1
+  hopping_x: 0
+  hopping_x_gr_a: 1
+  chemical_potential: 0.0
+  hubbard_int_orbital_basis: [1.0, 1.0, 1.0]
+  lattice_constant: 3
+  q: [0.0, 0.0]
+  beta: 100
+
+control:
+  calculation: dmft-scf
+  prefix: test
+  outdir: test/
+  conv_treshold: 1e-2
+  max_iter: 100
+  n_spin: 1
+  n_success: 1
+  wmixing: 0.5
+  n_bath: 2
+  n_iw: 1024
+  n_w: 4000
+  broadening: 0.005
+
+k_points:
+  nk1: 20
+  nk2: 20

{quant_met-0.0.18 → quant_met-0.0.20}/docs/source/example_input_scf.yaml

@@ -8,7 +8,7 @@ model:
   hopping_x: 0.01
   hopping_x_gr_a: 1
   chemical_potential: 0.0
-  hubbard_int_orbital_basis: [1.0, 1.0, 1.0]
+  hubbard_int_orbital_basis: [0.001, 0.001, 0.001]
   lattice_constant: 3
   q: [0.0, 0.0]
   beta: 100