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BUG: forcefields add-on has conflicting versions

#1451Closedcomputron 创建于 2026-04-03
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computroncommented
The bug is described towards the end of this discussion: https://github.com/materialsproject/atomate2/issues/1438 Briefly- the ``forcefields`` add-on in atomate2 leads to dependency conflicts: ``` ERROR: Cannot install atomate2 because these package versions have conflicting dependencies. The conflict is caused by: mace-torch 0.3.3 depends on e3nn==0.4.4 mattersim 1.2.1 depends on e3nn>=0.5.0 mace-torch 0.3.3 depends on e3nn==0.4.4 mattersim 1.2.0 depends on e3nn>=0.5.0 mace-torch 0.3.3 depends on e3nn==0.4.4 mattersim 1.1.2 depends on e3nn>=0.5.0 mace-torch 0.3.3 depends on e3nn==0.4.4 mattersim 1.1.1 depends on e3nn>=0.5.0 mace-torch 0.3.3 depends on e3nn==0.4.4 mattersim 1.1.0 depends on e3nn>=0.5.0 To fix this you could try to: 1. loosen the range of package versions you've specified 2. remove package versions to allow pip attempt to solve the dependency conflict ERROR: ResolutionImpossible: for help visit https://pip.pypa.io/en/latest/topics/dependency-resolution/#dealing-with-dependency-conflicts ``` Suggested resolution from my side is for this add-on to only support a few core forcefields, such as those supported by matgl, and have the user be responsible for adding on more forcefields that they choose.
关闭于 2026-04-06 15 条评论