diff --git a/cmeutils/gsd_utils.py b/cmeutils/gsd_utils.py index f97f5a6..3f843a5 100644 --- a/cmeutils/gsd_utils.py +++ b/cmeutils/gsd_utils.py @@ -295,15 +295,11 @@ def update_rigid_snapshot(snapshot, mb_compound): snapshot.particles.types[i] for i in snapshot.particles.typeid[inds] ] c_orient = [tuple(i) for i in snapshot.particles.orientation[inds]] - c_charge = [i for i in snapshot.particles.charge[inds]] - c_diam = [i for i in snapshot.particles.diameter[inds]] rigid.body["R"] = { "constituent_types": c_types, "positions": c_pos, - "charges": c_charge, "orientations": c_orient, - "diameters": c_diam, } return snapshot, rigid diff --git a/environment-dev.yml b/environment-dev.yml index 582cb24..dad4e3d 100644 --- a/environment-dev.yml +++ b/environment-dev.yml @@ -2,14 +2,14 @@ name: cmeutils-dev channels: - conda-forge dependencies: - - fresnel - - freud>=2.13.1 - - gsd>=3.0 - - hoomd<4.0=*cpu* - - mbuild + - freud >=2.13.1 + - fresnel >=0.13.5 + - gsd >=3.0 + - hoomd >=4.0 + - mbuild >=0.16.4 - numpy - pip - - python + - python >= 3.10 - matplotlib - pre-commit - pymbar >= 4.0 diff --git a/environment.yml b/environment.yml index ef6cecc..eece9ba 100644 --- a/environment.yml +++ b/environment.yml @@ -2,14 +2,14 @@ name: cmeutils channels: - conda-forge dependencies: - - fresnel - - freud>=2.13.1 - - gsd>=3.0 - - hoomd<4.0=*cpu* - - mbuild + - freud >=2.13.1 + - fresnel >=0.13.5 + - gsd >=3.0 + - hoomd >=4.0 + - mbuild >=0.16.4 - numpy - pip - - python + - python >= 3.10 - matplotlib - pymbar >= 4.0 - rowan