From 676d2cc3ea9191e2e273aca3028df562c2107766 Mon Sep 17 00:00:00 2001 From: mjwen Date: Mon, 11 Dec 2023 14:21:27 -0600 Subject: [PATCH 1/9] Update strict version dependence --- .github/workflows/testing.yml | 2 +- pyproject.toml | 8 ++++++++ 2 files changed, 9 insertions(+), 1 deletion(-) diff --git a/.github/workflows/testing.yml b/.github/workflows/testing.yml index 9cf570a..4663a63 100644 --- a/.github/workflows/testing.yml +++ b/.github/workflows/testing.yml @@ -49,7 +49,7 @@ jobs: run: | python -m pip install --upgrade pip pip install torch - pip install -e .[test] + pip install -e .[strict,test] - name: Test run: pytest diff --git a/pyproject.toml b/pyproject.toml index 99048c8..8af162b 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -21,6 +21,14 @@ dependencies = [ [project.optional-dependencies] test = ["pytest"] +strict = [ + "pytorch-lightning=2.0.0", + "torchmetrics=0.10.0", + "torch_geometric=2.3.0", + "torch_scatter=2.1.1", + "e3nn=0.5.1", +] + [tool.black] line-length = 88 From 90acadc8f8dc18bd62b06a1ede128291878332a6 Mon Sep 17 00:00:00 2001 From: mjwen Date: Mon, 11 Dec 2023 14:26:57 -0600 Subject: [PATCH 2/9] Fix version specification --- pyproject.toml | 10 +++++----- 1 file changed, 5 insertions(+), 5 deletions(-) diff --git a/pyproject.toml b/pyproject.toml index 8af162b..e8f4fab 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -22,11 +22,11 @@ dependencies = [ [project.optional-dependencies] test = ["pytest"] strict = [ - "pytorch-lightning=2.0.0", - "torchmetrics=0.10.0", - "torch_geometric=2.3.0", - "torch_scatter=2.1.1", - "e3nn=0.5.1", + "pytorch-lightning==2.0.0", + "torchmetrics==0.10.0", + "torch_geometric==2.3.0", + "torch_scatter==2.1.1", + "e3nn==0.5.1", ] From c40d87723c69afcab3eef0b73a8b0a98ce4065f0 Mon Sep 17 00:00:00 2001 From: mjwen Date: Mon, 11 Dec 2023 14:33:24 -0600 Subject: [PATCH 3/9] Update GH testing script --- .github/workflows/testing.yml | 1 - pyproject.toml | 1 + 2 files changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/testing.yml b/.github/workflows/testing.yml index 4663a63..0125092 100644 --- a/.github/workflows/testing.yml +++ b/.github/workflows/testing.yml @@ -48,7 +48,6 @@ jobs: - name: Install package run: | python -m pip install --upgrade pip - pip install torch pip install -e .[strict,test] - name: Test diff --git a/pyproject.toml b/pyproject.toml index e8f4fab..ce0bcd8 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -22,6 +22,7 @@ dependencies = [ [project.optional-dependencies] test = ["pytest"] strict = [ + "torch==2.1.1", "pytorch-lightning==2.0.0", "torchmetrics==0.10.0", "torch_geometric==2.3.0", From 01c37da2de8bb62b0af5ab71ac4166521ac7a890 Mon Sep 17 00:00:00 2001 From: mjwen Date: Mon, 11 Dec 2023 14:37:20 -0600 Subject: [PATCH 4/9] Add torch as dependency --- pyproject.toml | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/pyproject.toml b/pyproject.toml index ce0bcd8..ae51b1b 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -8,6 +8,7 @@ version = "0.0.1" readme = "README.md" requires-python = ">=3.8, <3.11" dependencies = [ + "torch>=2.0.0", "pytorch-lightning>=2.0.0", "torchmetrics>=0.10.0, <1.0.0", "torch_geometric>=2.3.0", @@ -22,7 +23,7 @@ dependencies = [ [project.optional-dependencies] test = ["pytest"] strict = [ - "torch==2.1.1", + "torch==2.0.0", "pytorch-lightning==2.0.0", "torchmetrics==0.10.0", "torch_geometric==2.3.0", From e56d55401a86ac03adf4ab638998e3514fa9c0b9 Mon Sep 17 00:00:00 2001 From: mjwen Date: Mon, 11 Dec 2023 14:42:16 -0600 Subject: [PATCH 5/9] Pin torch-scatter version --- pyproject.toml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/pyproject.toml b/pyproject.toml index ae51b1b..704678c 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -12,7 +12,7 @@ dependencies = [ "pytorch-lightning>=2.0.0", "torchmetrics>=0.10.0, <1.0.0", "torch_geometric>=2.3.0", - "torch_scatter", + "torch_scatter==2.1.1", "e3nn", "ase", "pymatgen", From 2d470d9e14c792c85928e2f9c01429becee76c46 Mon Sep 17 00:00:00 2001 From: mjwen Date: Mon, 11 Dec 2023 14:54:44 -0600 Subject: [PATCH 6/9] Add install torch back --- .github/workflows/testing.yml | 1 + pyproject.toml | 5 ++--- 2 files changed, 3 insertions(+), 3 deletions(-) diff --git a/.github/workflows/testing.yml b/.github/workflows/testing.yml index 0125092..4663a63 100644 --- a/.github/workflows/testing.yml +++ b/.github/workflows/testing.yml @@ -48,6 +48,7 @@ jobs: - name: Install package run: | python -m pip install --upgrade pip + pip install torch pip install -e .[strict,test] - name: Test diff --git a/pyproject.toml b/pyproject.toml index 704678c..f3d6b8c 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -12,7 +12,7 @@ dependencies = [ "pytorch-lightning>=2.0.0", "torchmetrics>=0.10.0, <1.0.0", "torch_geometric>=2.3.0", - "torch_scatter==2.1.1", + "torch_scatter", "e3nn", "ase", "pymatgen", @@ -23,11 +23,10 @@ dependencies = [ [project.optional-dependencies] test = ["pytest"] strict = [ - "torch==2.0.0", "pytorch-lightning==2.0.0", "torchmetrics==0.10.0", "torch_geometric==2.3.0", - "torch_scatter==2.1.1", + "torch_scatter==2.1.2", "e3nn==0.5.1", ] From 0a026425543373ea8bf0642ff0f1d5590ee42e35 Mon Sep 17 00:00:00 2001 From: mjwen Date: Mon, 11 Dec 2023 15:19:53 -0600 Subject: [PATCH 7/9] Install torch_scatter in test.yml --- .github/workflows/testing.yml | 1 + 1 file changed, 1 insertion(+) diff --git a/.github/workflows/testing.yml b/.github/workflows/testing.yml index 4663a63..d0288a7 100644 --- a/.github/workflows/testing.yml +++ b/.github/workflows/testing.yml @@ -49,6 +49,7 @@ jobs: run: | python -m pip install --upgrade pip pip install torch + pip install torch_scatter pip install -e .[strict,test] - name: Test From cf71569c4127e446ad57a32f89493e058234f0db Mon Sep 17 00:00:00 2001 From: mjwen Date: Mon, 11 Dec 2023 15:23:22 -0600 Subject: [PATCH 8/9] install via conda --- .github/workflows/testing.yml | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/.github/workflows/testing.yml b/.github/workflows/testing.yml index d0288a7..6df466d 100644 --- a/.github/workflows/testing.yml +++ b/.github/workflows/testing.yml @@ -49,7 +49,8 @@ jobs: run: | python -m pip install --upgrade pip pip install torch - pip install torch_scatter + # pip install torch_scatter + conda install pytorch-scatter -c pyg pip install -e .[strict,test] - name: Test From c90a7586ebca036b142fc52d80c70aee9b63f0d5 Mon Sep 17 00:00:00 2001 From: mjwen Date: Mon, 11 Dec 2023 15:27:57 -0600 Subject: [PATCH 9/9] Install a specific version of torch_scatter --- .github/workflows/testing.yml | 5 ++--- pyproject.toml | 8 -------- 2 files changed, 2 insertions(+), 11 deletions(-) diff --git a/.github/workflows/testing.yml b/.github/workflows/testing.yml index 6df466d..9d14354 100644 --- a/.github/workflows/testing.yml +++ b/.github/workflows/testing.yml @@ -48,9 +48,8 @@ jobs: - name: Install package run: | python -m pip install --upgrade pip - pip install torch - # pip install torch_scatter - conda install pytorch-scatter -c pyg + pip install torch==2.1.1 + pip install torch-scatter -f https://data.pyg.org/whl/torch-2.1.0+cpu.html pip install -e .[strict,test] - name: Test diff --git a/pyproject.toml b/pyproject.toml index f3d6b8c..77ec847 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -22,14 +22,6 @@ dependencies = [ [project.optional-dependencies] test = ["pytest"] -strict = [ - "pytorch-lightning==2.0.0", - "torchmetrics==0.10.0", - "torch_geometric==2.3.0", - "torch_scatter==2.1.2", - "e3nn==0.5.1", -] - [tool.black] line-length = 88