From 382c789e97f226715a1e8d34692ef0532f1c367e Mon Sep 17 00:00:00 2001 From: esoteric-ephemera Date: Thu, 22 Jan 2026 13:46:08 -0800 Subject: [PATCH 1/6] ensure consistent c compiler for boltztrap --- .github/workflows/pull-request.yml | 3 +++ .github/workflows/pytest-docs.yml | 3 +++ 2 files changed, 6 insertions(+) diff --git a/.github/workflows/pull-request.yml b/.github/workflows/pull-request.yml index d5775832..1b7dc1da 100644 --- a/.github/workflows/pull-request.yml +++ b/.github/workflows/pull-request.yml @@ -33,6 +33,9 @@ jobs: - name: Install webdriver run: sudo apt-get update && sudo apt-get install chromium-chromedriver - name: Install dependencies + env: + CC: gcc-14 + CXX: g++-14 run: | python${{ matrix.python-version }} -m pip install --upgrade pip packaging wheel cython setuptools python${{ matrix.python-version }} -m pip install `grep numpy== requirements/ubuntu-latest_py${{ matrix.python-version }}_extras.txt` diff --git a/.github/workflows/pytest-docs.yml b/.github/workflows/pytest-docs.yml index b2931326..9d07879e 100644 --- a/.github/workflows/pytest-docs.yml +++ b/.github/workflows/pytest-docs.yml @@ -32,6 +32,9 @@ jobs: - name: Install webdriver run: sudo apt-get update && sudo apt-get install chromium-chromedriver - name: Install dependencies + env: + CC: gcc-14 + CXX: g++-14 run: | python${{ matrix.python-version }} -m pip install --upgrade pip packaging wheel cython setuptools python${{ matrix.python-version }} -m pip install `grep numpy== requirements/ubuntu-latest_py${{ matrix.python-version }}_extras.txt` From 054f57c43214155f5613bc682928e8492df65c53 Mon Sep 17 00:00:00 2001 From: esoteric-ephemera Date: Thu, 22 Jan 2026 15:10:22 -0800 Subject: [PATCH 2/6] try building boltztrap2 separately --- .github/workflows/pull-request.yml | 1 + 1 file changed, 1 insertion(+) diff --git a/.github/workflows/pull-request.yml b/.github/workflows/pull-request.yml index 1b7dc1da..f9fd900b 100644 --- a/.github/workflows/pull-request.yml +++ b/.github/workflows/pull-request.yml @@ -38,6 +38,7 @@ jobs: CXX: g++-14 run: | python${{ matrix.python-version }} -m pip install --upgrade pip packaging wheel cython setuptools + python${{ matrix.python-version }} -m pip install spglib git+https://gitlab.com/sousaw/BoltzTraP2.git python${{ matrix.python-version }} -m pip install `grep numpy== requirements/ubuntu-latest_py${{ matrix.python-version }}_extras.txt` python${{ matrix.python-version }} -m pip install -r requirements/ubuntu-latest_py${{ matrix.python-version }}_extras.txt python${{ matrix.python-version }} -m pip install --upgrade pip From 067ce7b97c7ebdb9b789d4555f078ea721219883 Mon Sep 17 00:00:00 2001 From: esoteric-ephemera Date: Thu, 22 Jan 2026 15:28:24 -0800 Subject: [PATCH 3/6] pin boltztrap --- .github/workflows/pull-request.yml | 4 ---- .github/workflows/pytest-docs.yml | 3 --- pyproject.toml | 3 ++- 3 files changed, 2 insertions(+), 8 deletions(-) diff --git a/.github/workflows/pull-request.yml b/.github/workflows/pull-request.yml index f9fd900b..d5775832 100644 --- a/.github/workflows/pull-request.yml +++ b/.github/workflows/pull-request.yml @@ -33,12 +33,8 @@ jobs: - name: Install webdriver run: sudo apt-get update && sudo apt-get install chromium-chromedriver - name: Install dependencies - env: - CC: gcc-14 - CXX: g++-14 run: | python${{ matrix.python-version }} -m pip install --upgrade pip packaging wheel cython setuptools - python${{ matrix.python-version }} -m pip install spglib git+https://gitlab.com/sousaw/BoltzTraP2.git python${{ matrix.python-version }} -m pip install `grep numpy== requirements/ubuntu-latest_py${{ matrix.python-version }}_extras.txt` python${{ matrix.python-version }} -m pip install -r requirements/ubuntu-latest_py${{ matrix.python-version }}_extras.txt python${{ matrix.python-version }} -m pip install --upgrade pip diff --git a/.github/workflows/pytest-docs.yml b/.github/workflows/pytest-docs.yml index 9d07879e..b2931326 100644 --- a/.github/workflows/pytest-docs.yml +++ b/.github/workflows/pytest-docs.yml @@ -32,9 +32,6 @@ jobs: - name: Install webdriver run: sudo apt-get update && sudo apt-get install chromium-chromedriver - name: Install dependencies - env: - CC: gcc-14 - CXX: g++-14 run: | python${{ matrix.python-version }} -m pip install --upgrade pip packaging wheel cython setuptools python${{ matrix.python-version }} -m pip install `grep numpy== requirements/ubuntu-latest_py${{ matrix.python-version }}_extras.txt` diff --git a/pyproject.toml b/pyproject.toml index 1be35db9..5e38d4a4 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -22,7 +22,8 @@ dependencies = [ "scikit-learn", "shapely", "webcolors", - "ipython" + "ipython", + "boltztrap2<25.11.1", # compilation issue when installing via pip ] [project.optional-dependencies] From 7639dc1402d7fd2bc64140388d6217b398396248 Mon Sep 17 00:00:00 2001 From: esoteric-ephemera Date: Thu, 22 Jan 2026 15:34:49 -0800 Subject: [PATCH 4/6] bump deps --- .github/workflows/pull-request.yml | 3 +++ .github/workflows/pytest-docs.yml | 3 +++ 2 files changed, 6 insertions(+) diff --git a/.github/workflows/pull-request.yml b/.github/workflows/pull-request.yml index d5775832..1b7dc1da 100644 --- a/.github/workflows/pull-request.yml +++ b/.github/workflows/pull-request.yml @@ -33,6 +33,9 @@ jobs: - name: Install webdriver run: sudo apt-get update && sudo apt-get install chromium-chromedriver - name: Install dependencies + env: + CC: gcc-14 + CXX: g++-14 run: | python${{ matrix.python-version }} -m pip install --upgrade pip packaging wheel cython setuptools python${{ matrix.python-version }} -m pip install `grep numpy== requirements/ubuntu-latest_py${{ matrix.python-version }}_extras.txt` diff --git a/.github/workflows/pytest-docs.yml b/.github/workflows/pytest-docs.yml index b2931326..9d07879e 100644 --- a/.github/workflows/pytest-docs.yml +++ b/.github/workflows/pytest-docs.yml @@ -32,6 +32,9 @@ jobs: - name: Install webdriver run: sudo apt-get update && sudo apt-get install chromium-chromedriver - name: Install dependencies + env: + CC: gcc-14 + CXX: g++-14 run: | python${{ matrix.python-version }} -m pip install --upgrade pip packaging wheel cython setuptools python${{ matrix.python-version }} -m pip install `grep numpy== requirements/ubuntu-latest_py${{ matrix.python-version }}_extras.txt` From 8a32507c9de8ca1b392e7303084d9dbd471e0e7b Mon Sep 17 00:00:00 2001 From: esoteric-ephemera Date: Thu, 22 Jan 2026 15:38:43 -0800 Subject: [PATCH 5/6] bump deps --- requirements/ubuntu-latest_py3.11.txt | 31 +++++++++++++++++--- requirements/ubuntu-latest_py3.11_extras.txt | 8 +++-- requirements/ubuntu-latest_py3.12.txt | 31 +++++++++++++++++--- requirements/ubuntu-latest_py3.12_extras.txt | 8 +++-- 4 files changed, 64 insertions(+), 14 deletions(-) diff --git a/requirements/ubuntu-latest_py3.11.txt b/requirements/ubuntu-latest_py3.11.txt index 0a15a678..7e910a95 100644 --- a/requirements/ubuntu-latest_py3.11.txt +++ b/requirements/ubuntu-latest_py3.11.txt @@ -6,6 +6,8 @@ # annotated-types==0.7.0 # via pydantic +ase==3.27.0 + # via boltztrap2 asttokens==3.0.1 # via stack-data bibtexparser==1.4.3 @@ -14,6 +16,8 @@ blake3==1.0.8 # via emmet-core blinker==1.9.0 # via flask +boltztrap2==25.3.1 + # via crystal_toolkit (pyproject.toml) boto3==1.42.33 # via mp-api botocore==1.42.33 @@ -23,7 +27,11 @@ botocore==1.42.33 cachelib==0.13.0 # via flask-caching certifi==2026.1.4 - # via requests + # via + # netcdf4 + # requests +cftime==1.6.5 + # via netcdf4 charset-normalizer==3.4.4 # via requests click==8.3.1 @@ -32,6 +40,8 @@ contourpy==1.3.3 # via matplotlib cycler==0.12.1 # via matplotlib +cython==3.2.4 + # via boltztrap2 dash==3.4.0 # via crystal_toolkit (pyproject.toml) dash-mp-components==0.5.0rc0 @@ -88,7 +98,10 @@ markupsafe==3.0.3 # jinja2 # werkzeug matplotlib==3.10.8 - # via pymatgen + # via + # ase + # boltztrap2 + # pymatgen matplotlib-inline==0.2.1 # via ipython monty==2025.3.3 @@ -106,16 +119,22 @@ narwhals==2.15.0 # via plotly nest-asyncio==1.6.0 # via dash +netcdf4==1.7.4 + # via boltztrap2 networkx==3.6.1 # via # pymatgen # scikit-image numpy==2.4.1 # via + # ase + # boltztrap2 + # cftime # contourpy # imageio # matplotlib # monty + # netcdf4 # pandas # pymatgen # pymatgen-io-validation @@ -217,6 +236,8 @@ scikit-learn==1.8.0 # via crystal_toolkit (pyproject.toml) scipy==1.17.0 # via + # ase + # boltztrap2 # pymatgen # scikit-image # scikit-learn @@ -227,7 +248,9 @@ six==1.17.0 smart-open==7.5.0 # via mp-api spglib==2.7.0 - # via pymatgen + # via + # boltztrap2 + # pymatgen stack-data==0.6.3 # via ipython sympy==1.14.0 @@ -265,7 +288,7 @@ urllib3==2.6.3 # via # botocore # requests -wcwidth==0.3.0 +wcwidth==0.3.1 # via prompt-toolkit webcolors==25.10.0 # via crystal_toolkit (pyproject.toml) diff --git a/requirements/ubuntu-latest_py3.11_extras.txt b/requirements/ubuntu-latest_py3.11_extras.txt index 301402c6..ce67b7ad 100644 --- a/requirements/ubuntu-latest_py3.11_extras.txt +++ b/requirements/ubuntu-latest_py3.11_extras.txt @@ -68,8 +68,10 @@ bleach[css]==6.3.0 # via nbconvert blinker==1.9.0 # via flask -boltztrap2==25.11.1 - # via ifermi +boltztrap2==25.3.1 + # via + # crystal_toolkit (pyproject.toml) + # ifermi boto3==1.42.33 # via mp-api botocore==1.42.33 @@ -1030,7 +1032,7 @@ vtk==9.5.2 # via dash-vtk waitress==3.0.2 # via dash -wcwidth==0.3.0 +wcwidth==0.3.1 # via prompt-toolkit webcolors==25.10.0 # via diff --git a/requirements/ubuntu-latest_py3.12.txt b/requirements/ubuntu-latest_py3.12.txt index e33e504b..9c600596 100644 --- a/requirements/ubuntu-latest_py3.12.txt +++ b/requirements/ubuntu-latest_py3.12.txt @@ -6,6 +6,8 @@ # annotated-types==0.7.0 # via pydantic +ase==3.27.0 + # via boltztrap2 asttokens==3.0.1 # via stack-data bibtexparser==1.4.3 @@ -14,6 +16,8 @@ blake3==1.0.8 # via emmet-core blinker==1.9.0 # via flask +boltztrap2==25.3.1 + # via crystal_toolkit (pyproject.toml) boto3==1.42.33 # via mp-api botocore==1.42.33 @@ -23,7 +27,11 @@ botocore==1.42.33 cachelib==0.13.0 # via flask-caching certifi==2026.1.4 - # via requests + # via + # netcdf4 + # requests +cftime==1.6.5 + # via netcdf4 charset-normalizer==3.4.4 # via requests click==8.3.1 @@ -32,6 +40,8 @@ contourpy==1.3.3 # via matplotlib cycler==0.12.1 # via matplotlib +cython==3.2.4 + # via boltztrap2 dash==3.4.0 # via crystal_toolkit (pyproject.toml) dash-mp-components==0.5.0rc0 @@ -88,7 +98,10 @@ markupsafe==3.0.3 # jinja2 # werkzeug matplotlib==3.10.8 - # via pymatgen + # via + # ase + # boltztrap2 + # pymatgen matplotlib-inline==0.2.1 # via ipython monty==2025.3.3 @@ -106,16 +119,22 @@ narwhals==2.15.0 # via plotly nest-asyncio==1.6.0 # via dash +netcdf4==1.7.4 + # via boltztrap2 networkx==3.6.1 # via # pymatgen # scikit-image numpy==2.4.1 # via + # ase + # boltztrap2 + # cftime # contourpy # imageio # matplotlib # monty + # netcdf4 # pandas # pymatgen # pymatgen-io-validation @@ -217,6 +236,8 @@ scikit-learn==1.8.0 # via crystal_toolkit (pyproject.toml) scipy==1.17.0 # via + # ase + # boltztrap2 # pymatgen # scikit-image # scikit-learn @@ -227,7 +248,9 @@ six==1.17.0 smart-open==7.5.0 # via mp-api spglib==2.7.0 - # via pymatgen + # via + # boltztrap2 + # pymatgen stack-data==0.6.3 # via ipython sympy==1.14.0 @@ -263,7 +286,7 @@ urllib3==2.6.3 # via # botocore # requests -wcwidth==0.3.0 +wcwidth==0.3.1 # via prompt-toolkit webcolors==25.10.0 # via crystal_toolkit (pyproject.toml) diff --git a/requirements/ubuntu-latest_py3.12_extras.txt b/requirements/ubuntu-latest_py3.12_extras.txt index 9915215f..bada39ab 100644 --- a/requirements/ubuntu-latest_py3.12_extras.txt +++ b/requirements/ubuntu-latest_py3.12_extras.txt @@ -68,8 +68,10 @@ bleach[css]==6.3.0 # via nbconvert blinker==1.9.0 # via flask -boltztrap2==25.11.1 - # via ifermi +boltztrap2==25.3.1 + # via + # crystal_toolkit (pyproject.toml) + # ifermi boto3==1.42.33 # via mp-api botocore==1.42.33 @@ -1024,7 +1026,7 @@ vtk==9.5.2 # via dash-vtk waitress==3.0.2 # via dash -wcwidth==0.3.0 +wcwidth==0.3.1 # via prompt-toolkit webcolors==25.10.0 # via From a851dcb63a01432b418ecb4070e10cb5ee4637f7 Mon Sep 17 00:00:00 2001 From: esoteric-ephemera Date: Thu, 22 Jan 2026 15:39:16 -0800 Subject: [PATCH 6/6] bump deps --- .github/workflows/pull-request.yml | 3 --- .github/workflows/pytest-docs.yml | 3 --- 2 files changed, 6 deletions(-) diff --git a/.github/workflows/pull-request.yml b/.github/workflows/pull-request.yml index 1b7dc1da..d5775832 100644 --- a/.github/workflows/pull-request.yml +++ b/.github/workflows/pull-request.yml @@ -33,9 +33,6 @@ jobs: - name: Install webdriver run: sudo apt-get update && sudo apt-get install chromium-chromedriver - name: Install dependencies - env: - CC: gcc-14 - CXX: g++-14 run: | python${{ matrix.python-version }} -m pip install --upgrade pip packaging wheel cython setuptools python${{ matrix.python-version }} -m pip install `grep numpy== requirements/ubuntu-latest_py${{ matrix.python-version }}_extras.txt` diff --git a/.github/workflows/pytest-docs.yml b/.github/workflows/pytest-docs.yml index 9d07879e..b2931326 100644 --- a/.github/workflows/pytest-docs.yml +++ b/.github/workflows/pytest-docs.yml @@ -32,9 +32,6 @@ jobs: - name: Install webdriver run: sudo apt-get update && sudo apt-get install chromium-chromedriver - name: Install dependencies - env: - CC: gcc-14 - CXX: g++-14 run: | python${{ matrix.python-version }} -m pip install --upgrade pip packaging wheel cython setuptools python${{ matrix.python-version }} -m pip install `grep numpy== requirements/ubuntu-latest_py${{ matrix.python-version }}_extras.txt`