Plans to rebuild for newer pytorch versions?

[fjclark]

Comment:

Are there plans to rebuild for newer pytorch versions?

This would be very useful for our work as we would like to use smee (which directly uses NNPOps) in an environment with openmm-ml=1.5. This is not currently possible: running pixi install with the following pixi.toml:

[workspace]
channels = ["conda-forge"]
name = "nnpops-installation"
platforms = ["linux-64"]
version = "0.1.0"

[system-requirements]
cuda = "12"

[dependencies]
nnpops = "=0.6"
openmm-ml = "=1.5"

Produces:

Error:   × failed to solve requirements of environment 'default' for platform 'linux-64'
  ├─▶   × failed to solve the environment
  │
  ╰─▶ Cannot solve the request because of: The following packages are incompatible
      ├─ nnpops 0.6.* can be installed with any of the following options:
      │  └─ nnpops 0.6 | 0.6 | 0.6 | 0.6 | 0.6 | 0.6 | 0.6 | 0.6 | 0.6 | 0.6 | 0.6 | 0.6 would require
      │     └─ cudatoolkit >=11.8,<12, which can be installed with any of the following options:
      │        └─ cudatoolkit 11.8.0 | 11.8.0 | 11.8.0 | 11.8.0
      ├─ __cuda * can be installed with any of the following options:
      │  └─ __cuda 12
      └─ openmm-ml 1.5.* cannot be installed because there are no viable options:
         └─ openmm-ml 1.5 would require
            ├─ openmm-torch >=1.5.1, which cannot be installed because there are no viable options:
            │  ├─ openmm-torch 1.5.1 would constrain
            │  │  └─ pytorch * cuda*, which conflicts with any installable versions previously reported
            │  ├─ openmm-torch 1.5.1 would constrain
            │  │  └─ pytorch * cpu*, which conflicts with any installable versions previously reported
            │  ├─ openmm-torch 1.5.1 would constrain
            │  │  └─ pytorch * cuda*, which conflicts with any installable versions previously reported
            │  ├─ openmm-torch 1.5.1 would constrain
            │  │  └─ pytorch * cpu*, which conflicts with any installable versions previously reported
            │  ├─ openmm-torch 1.5.1 would constrain
            │  │  └─ pytorch * cuda*, which conflicts with any installable versions previously reported
            │  ├─ openmm-torch 1.5.1 would constrain
            │  │  └─ pytorch * cpu*, which conflicts with any installable versions previously reported
            │  ├─ openmm-torch 1.5.1 would constrain
            │  │  └─ pytorch * cuda*, which conflicts with any installable versions previously reported
            │  ├─ openmm-torch 1.5.1 would constrain
            │  │  └─ pytorch * cpu*, which conflicts with any installable versions previously reported
            │  ├─ openmm-torch 1.5.1 would constrain
            │  │  └─ pytorch * cuda*, which conflicts with any installable versions previously reported
            │  ├─ openmm-torch 1.5.1 would constrain
            │  │  └─ pytorch * cpu*, which conflicts with any installable versions previously reported
            │  ├─ openmm-torch 1.5.1 would constrain
            │  │  └─ pytorch * cuda*, which conflicts with any installable versions previously reported
            │  ├─ openmm-torch 1.5.1 would constrain
            │  │  └─ pytorch * cpu*, which conflicts with any installable versions previously reported
            │  ├─ openmm-torch 1.5.1 would constrain
            │  │  └─ pytorch * cuda*, which conflicts with any installable versions previously reported
            │  ├─ openmm-torch 1.5.1 would constrain
            │  │  └─ pytorch * cpu*, which conflicts with any installable versions previously reported
            │  ├─ openmm-torch 1.5.1 would constrain
            │  │  └─ pytorch * cpu*, which conflicts with any installable versions previously reported
            │  ├─ openmm-torch 1.5.1 would constrain
            │  │  └─ pytorch * cuda*, which conflicts with any installable versions previously reported
            │  ├─ openmm-torch 1.5.1 would constrain
            │  │  └─ pytorch * cuda*, which conflicts with any installable versions previously reported
            │  ├─ openmm-torch 1.5.1 would constrain
            │  │  └─ pytorch * cpu*, which conflicts with any installable versions previously reported
            │  ├─ openmm-torch 1.5.1 would constrain
            │  │  └─ pytorch * cuda*, which conflicts with any installable versions previously reported
            │  ├─ openmm-torch 1.5.1 would constrain
            │  │  └─ pytorch * cpu*, which conflicts with any installable versions previously reported
            │  ├─ openmm-torch 1.5.1 would constrain
            │  │  └─ pytorch * cuda*, which conflicts with any installable versions previously reported
            │  ├─ openmm-torch 1.5.1 would constrain
            │  │  └─ pytorch * cpu*, which conflicts with any installable versions previously reported
            │  ├─ openmm-torch 1.5.1 would constrain
            │  │  └─ pytorch * cuda*, which conflicts with any installable versions previously reported
            │  ├─ openmm-torch 1.5.1 would constrain
            │  │  └─ pytorch * cpu*, which conflicts with any installable versions previously reported
            │  ├─ openmm-torch 1.5.1 would constrain
            │  │  └─ pytorch * cuda*, which conflicts with any installable versions previously reported
            │  ├─ openmm-torch 1.5.1 would constrain
            │  │  └─ pytorch * cpu*, which conflicts with any installable versions previously reported
            │  ├─ openmm-torch 1.5.1 would constrain
            │  │  └─ pytorch * cuda*, which conflicts with any installable versions previously reported
            │  ├─ openmm-torch 1.5.1 would constrain
            │  │  └─ pytorch * cpu*, which conflicts with any installable versions previously reported
            │  ├─ openmm-torch 1.5.1 would constrain
            │  │  └─ pytorch * cuda*, which conflicts with any installable versions previously reported
            │  ├─ openmm-torch 1.5.1 would constrain
            │  │  └─ pytorch * cpu*, which conflicts with any installable versions previously reported
            │  ├─ openmm-torch 1.5.1 would constrain
            │  │  └─ pytorch * cuda*, which conflicts with any installable versions previously reported
            │  ├─ openmm-torch 1.5.1 would constrain
            │  │  └─ pytorch * cpu*, which conflicts with any installable versions previously reported
            │  ├─ openmm-torch 1.5.1 | 1.5.1 would require
            │  │  ├─ python >=3.9,<3.10.0a0, which can be installed with any of the following options:
            │  │  │  └─ python 3.9.10 | 3.9.12 | 3.9.16 | 3.9.17 | 3.9.18 | 3.9.18
            │  │  ├─ python_abi 3.9.* *_cp39, which cannot be installed because there are no viable options:
            │  │  │  ├─ python_abi 3.9, which conflicts with the versions reported above.
            │  │  │  ├─ python_abi 3.9, which conflicts with the versions reported above.
            │  │  │  ├─ python_abi 3.9, which conflicts with the versions reported above.
            │  │  │  ├─ python_abi 3.9, which conflicts with the versions reported above.
            │  │  │  ├─ python_abi 3.9, which conflicts with the versions reported above.
            │  │  │  ├─ python_abi 3.9, which conflicts with the versions reported above.
            │  │  │  ├─ python_abi 3.9, which conflicts with the versions reported above.
            │  │  │  └─ python_abi 3.9 would constrain
            │  │  │     └─ python_abi * *_cp39, which conflicts with any installable versions previously reported
            │  │  └─ pytorch >=2.7.1,<2.8.0a0, which cannot be installed because there are no viable options:
            │  │     ├─ pytorch 2.7.1, which conflicts with the versions reported above.
            │  │     ├─ pytorch 2.7.1, which conflicts with the versions reported above.
            │  │     ├─ pytorch 2.7.1, which conflicts with the versions reported above.
            │  │     ├─ pytorch 2.7.1, which conflicts with the versions reported above.
            │  │     ├─ pytorch 2.7.1, which conflicts with the versions reported above.
            │  │     ├─ pytorch 2.7.1, which conflicts with the versions reported above.
            │  │     ├─ pytorch 2.7.1, which conflicts with the versions reported above.
            │  │     ├─ pytorch 2.7.1, which conflicts with the versions reported above.
            │  │     ├─ pytorch 2.7.1, which conflicts with the versions reported above.
            │  │     ├─ pytorch 2.7.1, which conflicts with the versions reported above.
            │  │     ├─ pytorch 2.7.1, which conflicts with the versions reported above.
            │  │     ├─ pytorch 2.7.1, which conflicts with the versions reported above.
            │  │     ├─ pytorch 2.7.1, which conflicts with the versions reported above.
            │  │     ├─ pytorch 2.7.1, which conflicts with the versions reported above.
            │  │     ├─ pytorch 2.7.1 | 2.7.1 | 2.7.1 | 2.7.1 | 2.7.1 | 2.7.1 | 2.7.1 would require
            │  │     │  ├─ python_abi 3.13.* *_cp313, which cannot be installed because there are no viable options:
            │  │     │  │  ├─ python_abi 3.13, which conflicts with the versions reported above.
            │  │     │  │  ├─ python_abi 3.13, which conflicts with the versions reported above.
            │  │     │  │  ├─ python_abi 3.13, which conflicts with the versions reported above.
            │  │     │  │  ├─ python_abi 3.13, which conflicts with the versions reported above.
            │  │     │  │  ├─ python_abi 3.13, which conflicts with the versions reported above.
            │  │     │  │  └─ python_abi 3.13, which conflicts with the versions reported above.
            │  │     │  ├─ python >=3.13,<3.14.0a0, which cannot be installed because there are no viable options:
            │  │     │  │  ├─ python 3.13.0 | 3.13.0 | 3.13.1 | 3.13.1 | 3.13.1 | 3.13.1 | 3.13.1 | 3.13.2 | 3.13.2 | 3.13.3 | 3.13.3 | 3.13.5 | 3.13.5 | 3.13.5 | 3.13.7 | 3.13.8 |
      3.13.9 | 3.13.9 | 3.13.10 | 3.13.11 | 3.13.11 | 3.13.11 would require
            │  │     │  │  │  └─ python_abi 3.13.* *_cp313, which cannot be installed because there are no viable options:
            │  │     │  │  │     ├─ python_abi 3.13, which conflicts with the versions reported above.
            │  │     │  │  │     ├─ python_abi 3.13, which conflicts with the versions reported above.
            │  │     │  │  │     ├─ python_abi 3.13, which conflicts with the versions reported above.
            │  │     │  │  │     ├─ python_abi 3.13, which conflicts with the versions reported above.
            │  │     │  │  │     ├─ python_abi 3.13, which conflicts with the versions reported above.
            │  │     │  │  │     └─ python_abi 3.13, which conflicts with the versions reported above.
            │  │     │  │  └─ python 3.13.0 | 3.13.0 | 3.13.1 | 3.13.1 | 3.13.1 | 3.13.1 | 3.13.1 | 3.13.2 | 3.13.2 | 3.13.3 | 3.13.3 | 3.13.5 | 3.13.5 | 3.13.5 | 3.13.7 | 3.13.8 |
      3.13.9 | 3.13.9 | 3.13.10 | 3.13.11 | 3.13.11 would require
            │  │     │  │     └─ python_abi 3.13.* *_cp313t, which cannot be installed because there are no viable options:
            │  │     │  │        ├─ python_abi 3.13, which conflicts with the versions reported above.
            │  │     │  │        ├─ python_abi 3.13, which conflicts with the versions reported above.
            │  │     │  │        ├─ python_abi 3.13, which conflicts with the versions reported above.
            │  │     │  │        ├─ python_abi 3.13, which conflicts with the versions reported above.
            │  │     │  │        └─ python_abi 3.13, which conflicts with the versions reported above.
            │  │     │  └─ cuda-version >=12.9,<13, which cannot be installed because there are no viable options:
            │  │     │     ├─ cuda-version 12.9, which conflicts with the versions reported above.
            │  │     │     └─ cuda-version 12.9, which conflicts with the versions reported above.
            │  │     ├─ pytorch 2.7.1 | 2.7.1 | 2.7.1 | 2.7.1 | 2.7.1 | 2.7.1 | 2.7.1 would require
            │  │     │  ├─ python >=3.12,<3.13.0a0, which cannot be installed because there are no viable options:
            │  │     │  │  └─ python 3.12.0 | 3.12.1 | 3.12.1 | 3.12.2 | 3.12.3 | 3.12.4 | 3.12.5 | 3.12.6 | 3.12.6 | 3.12.6 | 3.12.7 | 3.12.8 | 3.12.9 | 3.12.9 | 3.12.10 | 3.12.11 |
      3.12.12 | 3.12.12 | 3.12.12 would constrain
            │  │     │  │     └─ python_abi 3.12.* *_cp312, which conflicts with any installable versions previously reported
            │  │     │  └─ cuda-version >=12.9,<13, which cannot be installed because there are no viable options:
            │  │     │     ├─ cuda-version 12.9, which conflicts with the versions reported above.
            │  │     │     └─ cuda-version 12.9, which conflicts with the versions reported above.
            │  │     ├─ pytorch 2.7.1, which conflicts with the versions reported above.
            │  │     ├─ pytorch 2.7.1, which conflicts with the versions reported above.
            │  │     ├─ pytorch 2.7.1 | 2.7.1 | 2.7.1 | 2.7.1 | 2.7.1 | 2.7.1 | 2.7.1 would require
            │  │     │  ├─ python >=3.9,<3.10.0a0, which can be installed with any of the following options:
            │  │     │  ├─ python_abi 3.9.* *_cp39, which cannot be installed because there are no viable options:
            │  │     │  │  ├─ python_abi 3.9, which conflicts with the versions reported above.
            │  │     │  │  ├─ python_abi 3.9, which conflicts with the versions reported above.
            │  │     │  │  ├─ python_abi 3.9, which conflicts with the versions reported above.
            │  │     │  │  ├─ python_abi 3.9, which conflicts with the versions reported above.
            │  │     │  │  ├─ python_abi 3.9, which conflicts with the versions reported above.
            │  │     │  │  ├─ python_abi 3.9, which conflicts with the versions reported above.
            │  │     │  │  ├─ python_abi 3.9, which conflicts with the versions reported above.
            │  │     │  │  └─ python_abi 3.9 would constrain
            │  │     │  │     └─ python_abi * *_cp39, which conflicts with any installable versions previously reported
            │  │     │  └─ cuda-version >=12.9,<13, which cannot be installed because there are no viable options:
            │  │     │     ├─ cuda-version 12.9, which conflicts with the versions reported above.
            │  │     │     └─ cuda-version 12.9, which conflicts with the versions reported above.
            │  │     ├─ pytorch 2.7.1 | 2.7.1 would require
            │  │     │  ├─ python_abi 3.13.* *_cp313, which cannot be installed because there are no viable options:
            │  │     │  │  ├─ python_abi 3.13, which conflicts with the versions reported above.
            │  │     │  │  ├─ python_abi 3.13, which conflicts with the versions reported above.
            │  │     │  │  ├─ python_abi 3.13, which conflicts with the versions reported above.
            │  │     │  │  ├─ python_abi 3.13, which conflicts with the versions reported above.
            │  │     │  │  ├─ python_abi 3.13, which conflicts with the versions reported above.
            │  │     │  │  └─ python_abi 3.13, which conflicts with the versions reported above.
            │  │     │  └─ python >=3.13,<3.14.0a0, which cannot be installed because there are no viable options:
            │  │     ├─ pytorch 2.7.1 | 2.7.1 would require
            │  │     │  └─ python >=3.12,<3.13.0a0, which cannot be installed because there are no viable options:
            │  │     ├─ pytorch 2.7.1, which conflicts with the versions reported above.
            │  │     ├─ pytorch 2.7.1, which conflicts with the versions reported above.
            │  │     ├─ pytorch 2.7.1 | 2.7.1 would require
            │  │     │  ├─ python >=3.9,<3.10.0a0, which can be installed with any of the following options:
            │  │     │  └─ python_abi 3.9.* *_cp39, which cannot be installed because there are no viable options:
            │  │     │     ├─ python_abi 3.9, which conflicts with the versions reported above.
            │  │     │     ├─ python_abi 3.9, which conflicts with the versions reported above.
            │  │     │     ├─ python_abi 3.9, which conflicts with the versions reported above.
            │  │     │     ├─ python_abi 3.9, which conflicts with the versions reported above.
            │  │     │     ├─ python_abi 3.9, which conflicts with the versions reported above.
            │  │     │     ├─ python_abi 3.9, which conflicts with the versions reported above.
            │  │     │     ├─ python_abi 3.9, which conflicts with the versions reported above.
            │  │     │     └─ python_abi 3.9 would constrain
            │  │     │        └─ python_abi * *_cp39, which conflicts with any installable versions previously reported
            │  │     ├─ pytorch 2.7.1, which conflicts with the versions reported above.
            │  │     ├─ pytorch 2.7.1, which conflicts with the versions reported above.
            │  │     ├─ pytorch 2.7.1, which conflicts with the versions reported above.
            │  │     ├─ pytorch 2.7.1, which conflicts with the versions reported above.
            │  │     ├─ pytorch 2.7.1, which conflicts with the versions reported above.
            │  │     ├─ pytorch 2.7.1, which conflicts with the versions reported above.
            │  │     ├─ pytorch 2.7.1, which conflicts with the versions reported above.
            │  │     ├─ pytorch 2.7.1, which conflicts with the versions reported above.
            │  │     ├─ pytorch 2.7.1, which conflicts with the versions reported above.
            │  │     ├─ pytorch 2.7.1, which conflicts with the versions reported above.
            │  │     ├─ pytorch 2.7.1, which conflicts with the versions reported above.
            │  │     ├─ pytorch 2.7.1, which conflicts with the versions reported above.
            │  │     ├─ pytorch 2.7.1, which conflicts with the versions reported above.
            │  │     ├─ pytorch 2.7.1, which conflicts with the versions reported above.
            │  │     ├─ pytorch 2.7.1 | 2.7.1 | 2.7.1 | 2.7.1 | 2.7.1 | 2.7.1 | 2.7.1 | 2.7.1 would require
            │  │     │  ├─ python_abi 3.13.* *_cp313, which cannot be installed because there are no viable options:
            │  │     │  │  ├─ python_abi 3.13, which conflicts with the versions reported above.
            │  │     │  │  ├─ python_abi 3.13, which conflicts with the versions reported above.
            │  │     │  │  ├─ python_abi 3.13, which conflicts with the versions reported above.
            │  │     │  │  ├─ python_abi 3.13, which conflicts with the versions reported above.
            │  │     │  │  ├─ python_abi 3.13, which conflicts with the versions reported above.
            │  │     │  │  └─ python_abi 3.13, which conflicts with the versions reported above.
            │  │     │  └─ python >=3.13,<3.14.0a0, which cannot be installed because there are no viable options:
            │  │     ├─ pytorch 2.7.1 | 2.7.1 | 2.7.1 | 2.7.1 | 2.7.1 | 2.7.1 | 2.7.1 | 2.7.1 would require
            │  │     │  └─ python >=3.12,<3.13.0a0, which cannot be installed because there are no viable options:
            │  │     ├─ pytorch 2.7.1, which conflicts with the versions reported above.
            │  │     ├─ pytorch 2.7.1, which conflicts with the versions reported above.
            │  │     └─ pytorch 2.7.1 | 2.7.1 | 2.7.1 | 2.7.1 | 2.7.1 | 2.7.1 | 2.7.1 | 2.7.1 would require
            │  │        ├─ python >=3.9,<3.10.0a0, which can be installed with any of the following options:
            │  │        └─ python_abi 3.9.* *_cp39, which cannot be installed because there are no viable options:
            │  │           ├─ python_abi 3.9, which conflicts with the versions reported above.
            │  │           ├─ python_abi 3.9, which conflicts with the versions reported above.
            │  │           ├─ python_abi 3.9, which conflicts with the versions reported above.
            │  │           ├─ python_abi 3.9, which conflicts with the versions reported above.
            │  │           ├─ python_abi 3.9, which conflicts with the versions reported above.
            │  │           ├─ python_abi 3.9, which conflicts with the versions reported above.
            │  │           ├─ python_abi 3.9, which conflicts with the versions reported above.
            │  │           └─ python_abi 3.9 would constrain
            │  │              └─ python_abi * *_cp39, which conflicts with any installable versions previously reported
            │  ├─ openmm-torch 1.5.1 would constrain
            │  │  └─ pytorch * cpu*, which conflicts with any installable versions previously reported
            │  ├─ openmm-torch 1.5.1 would constrain
            │  │  └─ pytorch * cuda*, which conflicts with any installable versions previously reported
            │  ├─ openmm-torch 1.5.1 would constrain
            │  │  └─ pytorch * cpu*, which conflicts with any installable versions previously reported
            │  ├─ openmm-torch 1.5.1 would constrain
            │  │  └─ pytorch * cuda*, which conflicts with any installable versions previously reported
            │  ├─ openmm-torch 1.5.1 would constrain
            │  │  └─ pytorch * cpu*, which conflicts with any installable versions previously reported
            │  ├─ openmm-torch 1.5.1 would constrain
            │  │  └─ pytorch * cuda*, which conflicts with any installable versions previously reported
            │  ├─ openmm-torch 1.5.1 would constrain
            │  │  └─ pytorch * cuda*, which conflicts with any installable versions previously reported
            │  ├─ openmm-torch 1.5.1 would constrain
            │  │  └─ pytorch * cpu*, which conflicts with any installable versions previously reported
            │  ├─ openmm-torch 1.5.1 would constrain
            │  │  └─ pytorch * cpu*, which conflicts with any installable versions previously reported
            │  └─ openmm-torch 1.5.1 would require
            │     ├─ python >=3.9,<3.10.0a0, which can be installed with any of the following options:
            │     ├─ openmm >=8.2.0,<8.3.0a0, which cannot be installed because there are no viable options:
            │     │  ├─ openmm 8.2.0, which conflicts with the versions reported above.
            │     │  ├─ openmm 8.2.0, which conflicts with the versions reported above.
            │     │  ├─ openmm 8.2.0, which conflicts with the versions reported above.
            │     │  ├─ openmm 8.2.0, which conflicts with the versions reported above.
            │     │  ├─ openmm 8.2.0, which conflicts with the versions reported above.
            │     │  ├─ openmm 8.2.0, which conflicts with the versions reported above.
            │     │  ├─ openmm 8.2.0, which conflicts with the versions reported above.
            │     │  ├─ openmm 8.2.0, which conflicts with the versions reported above.
            │     │  ├─ openmm 8.2.0, which conflicts with the versions reported above.
            │     │  ├─ openmm 8.2.0, which conflicts with the versions reported above.
            │     │  ├─ openmm 8.2.0, which conflicts with the versions reported above.
            │     │  ├─ openmm 8.2.0, which conflicts with the versions reported above.
            │     │  ├─ openmm 8.2.0, which conflicts with the versions reported above.
            │     │  ├─ openmm 8.2.0, which conflicts with the versions reported above.
            │     │  ├─ openmm 8.2.0, which conflicts with the versions reported above.
            │     │  ├─ openmm 8.2.0, which conflicts with the versions reported above.
            │     │  ├─ openmm 8.2.0, which conflicts with the versions reported above.
            │     │  ├─ openmm 8.2.0, which conflicts with the versions reported above.
            │     │  ├─ openmm 8.2.0, which conflicts with the versions reported above.
            │     │  ├─ openmm 8.2.0, which conflicts with the versions reported above.
            │     │  ├─ openmm 8.2.0, which conflicts with the versions reported above.
            │     │  ├─ openmm 8.2.0, which conflicts with the versions reported above.
            │     │  ├─ openmm 8.2.0, which conflicts with the versions reported above.
            │     │  ├─ openmm 8.2.0, which conflicts with the versions reported above.
            │     │  ├─ openmm 8.2.0, which conflicts with the versions reported above.
            │     │  ├─ openmm 8.2.0, which conflicts with the versions reported above.
            │     │  ├─ openmm 8.2.0, which conflicts with the versions reported above.
            │     │  ├─ openmm 8.2.0, which conflicts with the versions reported above.
            │     │  ├─ openmm 8.2.0, which conflicts with the versions reported above.
            │     │  ├─ openmm 8.2.0, which conflicts with the versions reported above.
            │     │  ├─ openmm 8.2.0, which conflicts with the versions reported above.
            │     │  ├─ openmm 8.2.0, which conflicts with the versions reported above.
            │     │  ├─ openmm 8.2.0, which conflicts with the versions reported above.
            │     │  ├─ openmm 8.2.0, which conflicts with the versions reported above.
            │     │  └─ openmm 8.2.0 | 8.2.0 | 8.2.0 | 8.2.0 would require
            │     │     ├─ python >=3.9,<3.10.0a0, which can be installed with any of the following options:
            │     │     ├─ cudatoolkit >=11.8,<12, which can be installed with any of the following options:
            │     │     └─ python_abi 3.9.* *_cp39, which cannot be installed because there are no viable options:
            │     │        ├─ python_abi 3.9, which conflicts with the versions reported above.
            │     │        ├─ python_abi 3.9, which conflicts with the versions reported above.
            │     │        ├─ python_abi 3.9, which conflicts with the versions reported above.
            │     │        ├─ python_abi 3.9, which conflicts with the versions reported above.
            │     │        ├─ python_abi 3.9, which conflicts with the versions reported above.
            │     │        ├─ python_abi 3.9, which conflicts with the versions reported above.
            │     │        ├─ python_abi 3.9, which conflicts with the versions reported above.
            │     │        └─ python_abi 3.9 would constrain
            │     │           └─ python_abi * *_cp39, which conflicts with any installable versions previously reported
            │     └─ python_abi 3.9.* *_cp39, which cannot be installed because there are no viable options:
            │        ├─ python_abi 3.9, which conflicts with the versions reported above.
            │        ├─ python_abi 3.9, which conflicts with the versions reported above.
            │        ├─ python_abi 3.9, which conflicts with the versions reported above.
            │        ├─ python_abi 3.9, which conflicts with the versions reported above.
            │        ├─ python_abi 3.9, which conflicts with the versions reported above.
            │        ├─ python_abi 3.9, which conflicts with the versions reported above.
            │        ├─ python_abi 3.9, which conflicts with the versions reported above.
            │        └─ python_abi 3.9 would constrain
            │           └─ python_abi * *_cp39, which conflicts with any installable versions previously reported
            ├─ openmm >=8.4.0, which cannot be installed because there are no viable options:
            │  ├─ openmm 8.4.0 | 8.4.0 | 8.4.0 | 8.4.0 | 8.4.0 would require
            │  │  └─ cuda-version >=13.0,<14, which cannot be installed because there are no viable options:
            │  │     └─ cuda-version 13.0 | 13.1 would constrain
            │  │        └─ __cuda >=13, which conflicts with any installable versions previously reported
            │  ├─ openmm 8.4.0, which conflicts with the versions reported above.
            │  ├─ openmm 8.4.0, which conflicts with the versions reported above.
            │  ├─ openmm 8.4.0, which conflicts with the versions reported above.
            │  ├─ openmm 8.4.0, which conflicts with the versions reported above.
            │  ├─ openmm 8.4.0, which conflicts with the versions reported above.
            │  ├─ openmm 8.4.0, which conflicts with the versions reported above.
            │  ├─ openmm 8.4.0, which conflicts with the versions reported above.
            │  ├─ openmm 8.4.0, which conflicts with the versions reported above.
            │  ├─ openmm 8.4.0, which conflicts with the versions reported above.
            │  ├─ openmm 8.4.0, which conflicts with the versions reported above.
            │  ├─ openmm 8.4.0, which conflicts with the versions reported above.
            │  ├─ openmm 8.4.0, which conflicts with the versions reported above.
            │  ├─ openmm 8.4.0, which conflicts with the versions reported above.
            │  ├─ openmm 8.4.0, which conflicts with the versions reported above.
            │  └─ openmm 8.4.0, which conflicts with the versions reported above.
            └─ python >=3.10, which cannot be installed because there are no viable options:
               ├─ python 3.14.0 | 3.14.0 | 3.14.0 | 3.14.0 | 3.14.1 | 3.14.2 | 3.14.2 would require
               │  └─ python_abi 3.14.* *_cp314, which cannot be installed because there are no viable options:
               │     └─ python_abi 3.14, which conflicts with the versions reported above.
               ├─ python 3.11.0 | 3.11.0 | 3.11.0 | 3.11.0 | 3.11.1 | 3.11.2 | 3.11.3 | 3.11.4 | 3.11.5 | 3.11.6 | 3.11.7 | 3.11.7 | 3.11.8 | 3.11.9 | 3.11.10 | 3.11.10 | 3.11.10 |
      3.11.10 | 3.11.11 | 3.11.11 | 3.11.12 | 3.11.13 | 3.11.14 | 3.11.14 | 3.11.14 would constrain
               │  └─ python_abi 3.11.* *_cp311, which conflicts with any installable versions previously reported
               ├─ python 3.10.0 | 3.10.0 | 3.10.0 | 3.10.0 | 3.10.0 | 3.10.0 | 3.10.1 | 3.10.1 | 3.10.1 | 3.10.1 | 3.10.1 | 3.10.1 | 3.10.2 | 3.10.2 | 3.10.2 | 3.10.2 | 3.10.2 |
      3.10.2 | 3.10.2 | 3.10.2 | 3.10.2 | 3.10.2 | 3.10.4 | 3.10.4 | 3.10.5 | 3.10.5 | 3.10.6 | 3.10.6 | 3.10.7 | 3.10.7 | 3.10.8 | 3.10.8 | 3.10.9 | 3.10.10 | 3.10.11 | 3.10.12 |
      3.10.13 | 3.10.13 | 3.10.14 | 3.10.15 | 3.10.15 | 3.10.15 | 3.10.16 | 3.10.16 | 3.10.16 | 3.10.17 | 3.10.18 | 3.10.19 | 3.10.19 | 3.10.19 would constrain
               │  └─ python_abi 3.10.* *_cp310, which conflicts with any installable versions previously reported
               ├─ python 3.14.0 | 3.14.0 | 3.14.0 | 3.14.0 | 3.14.1 | 3.14.2 | 3.14.2 would require
               │  └─ python_abi 3.14.* *_cp314t, which cannot be installed because there are no viable options:
               │     └─ python_abi 3.14, which conflicts with the versions reported above.
               ├─ python 3.14.0rc1 | 3.14.0rc1 | 3.14.0rc2 | 3.14.0rc2 | 3.14.0rc3 | 3.14.0rc3 would require
               │  └─ _python_rc *, for which no candidates were found.
               └─ python 3.10.8 would require
                  └─ python_abi 3.10.* *_graalpy230_310_native, which cannot be installed because there are no viable options:
                     ├─ python_abi 3.10, which conflicts with the versions reported above.
                     ├─ python_abi 3.10, which conflicts with the versions reported above.
                     ├─ python_abi 3.10, which conflicts with the versions reported above.
                     ├─ python_abi 3.10, which conflicts with the versions reported above.
                     ├─ python_abi 3.10, which conflicts with the versions reported above.
                     └─ python_abi 3.10, which conflicts with the versions reported above.

Thank you.

[h-vetinari]

upstream https://github.com/openmm/NNPOps needs to be updated to work with newer torchani. #48 fails with

    from torchani.models import BuiltinModel # https://github.com/openmm/NNPOps/issues/44
    ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "$PREFIX/lib/python3.11/site-packages/torchani/models.py", line 485, in __getattr__
    raise ImportError(f"Could not find custom model {name}")

There's also a warning that's outdated

import: 'NNPOps'
$PREFIX/lib/python3.11/site-packages/torchani/csrc/__init__.py:56: UserWarning: The extensions: ['cuaev', 'mnp', 'cell_list'] are not installed and will not be available. To install the extensions first install the CUDA Toolkit, and afterwards  run `ani build-extensions` To suppress warn set the env var TORCHANI_NO_WARN_EXTENSIONS=1 For example, if using bash, you may add `export TORCHANI_NO_WARN_EXTENSIONS=1` to your .bashrc

because torchani.cuaev is not importable anymore.

CC @peastman

[epretti]

We actually intend to remove torchani as a dependency of NNPOps, but openmm/NNPOps#129 needs to be reviewed and merged first.

[fjclark]

Hi, since openmm/NNPOps#129 has been merged, are there any plans to go ahead with this? Thanks very much.

[h-vetinari]

We can't do much without a new nnpops release; I asked upstream

[peastman]

NNPOps 0.7 packages were added in #53, and PyTorch 2.11 builds were added in #55.

[fjclark]

Thanks for sorting this (and sorry I forgot to close earlier)!