Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

update to hoomd4, fix rigid body stuff #68

Merged
merged 3 commits into from
Nov 13, 2023
+12 −16
Merged

update to hoomd4, fix rigid body stuff #68

Show file tree
Hide file tree
Changes from all commits
Commits
Show all changes
3 commits
Select commit Hold shift + click to select a range
064919d
update to hoomd4, fix rigid body stuff
chrisjonesBSU Nov 13, 2023
b8145c6
don't need to pin cpu version of hoomd
chrisjonesBSU Nov 13, 2023
820777b
don't need to pin cpu version of hoomd, use gsd>= 3
chrisjonesBSU Nov 13, 2023
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
4 changes: 0 additions & 4 deletions cmeutils/gsd_utils.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -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

Expand Down
12 changes: 6 additions & 6 deletions environment-dev.yml
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -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
Expand Down
12 changes: 6 additions & 6 deletions environment.yml
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -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
Loading