Comments (2)
Hi @braxtonowens!
Thanks for the report. I will look into this when I get a chance. I think the test needs to run the create
-function several times and see if the memory usage goes out of control even with the garbage collection kicking in.
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Just wondering about the state of this change.
Also, I thought you should know that when I try and describe materials with a large amount of atoms(~188,000), my nodes run out of available memory. Specifically, this was tested with SOAP and ACSF. I only mention this because quippy SOAP seemed to be able to handle that size.
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Related Issues (20)
- Is it possible to parallelize `lmbtr.create` when working on one `ase.Atoms` object? HOT 3
- Error with np.str (NumPy >= 1.24) HOT 1
- Descriptor that recognizes each atom of the same species differently HOT 1
- The example in README.md is not correct HOT 1
- [Bug] Error in SOAP derivatives when using weighting. HOT 2
- API compatibility is broken since 0696656 HOT 1
- GNU compiler warnings HOT 1
- Issue with the Coulomb matrix descriptor HOT 4
- dscribe setup broken with py 3.10.1? HOT 2
- Please make dscribe available at conda-forge/osx-arm64 channel HOT 3
- SOAP computation hangs when `calc` is not `None` in ASE trajectory HOT 2
- Can dscribe encode the atom type not in the list as "unkown type" in acsf calculation? HOT 2
- Descsize of ASCF HOT 1
- conda channel has no function for features' derivatives
- `CoulombMatrix(permutation="sorted_l2")` is not symmetric HOT 5
- Naming incosistency of rcut in SOAP and MBTR HOT 2
- Analytical derivatives of SOAP HOT 4
- Identical geometry but similarity < 1 HOT 4
- Numerical SOAP derivatives for periodic systems HOT 6
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