Quantum-Accelerators/quacc
quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.
PythonBSD-3-Clause
Pinned issues
Issues
- 0
Add a test for `find_recent_logfile`
#2389 opened by Andrew-S-Rosen - 0
Switch to master branch of ASE for test suite
#2357 opened by Andrew-S-Rosen - 2
ORCA 6.0 not supported
#2354 opened by Andrew-S-Rosen - 0
Remove torchdata dependency
#2377 opened by Andrew-S-Rosen - 0
Remove matplotlib!=3.9.1 in CI
#2386 opened by Andrew-S-Rosen - 0
If using VASP, update Custodian via `pip install git+https://github.com/materialsproject/custodian.git`
#2375 opened by Andrew-S-Rosen - 0
Add support for `HarmonicThermo` thermo treatment in TBLite's frequency calculation
#2371 opened by Andrew-S-Rosen - 0
- 10
- 1
NewtonNet model settings do not always get correctly passed to `_add_stdev_and_hess` or `_get_hessian`
#2209 opened by Andrew-S-Rosen - 1
Quasi_irc_job which nests jobs should be removed in favor of perturbation-based quasi irc
#2324 opened by samblau - 1
- 2
Support Prefect 3
#2221 opened by Andrew-S-Rosen - 0
Remove numpy<2.0 pin in `pyproject.toml`
#2263 opened by Andrew-S-Rosen - 0
Fix awkward rendering of `_` (private) function names in the built docs
#2260 opened by Andrew-S-Rosen - 0
Fix slowdown of Covalent in test suite
#2193 opened by Andrew-S-Rosen - 0
- 0
Make the espresso calculator compatible with the Parsl environment variables
#2076 opened by tomdemeyere - 0
- 0
- 5
Improve dynamic changing of `SETTINGS` parameters for decorated functions with active workflow engines
#2147 opened by Andrew-S-Rosen - 0
Check if `with change_settings()` changes global settings on concurrent threads
#2275 opened by Andrew-S-Rosen - 0
Clarify usage of `**calc_kwargs` in the docs
#2267 opened by Andrew-S-Rosen - 1
- 0
Add setup/usage instructions for `jobflow-remote`
#2259 opened by Andrew-S-Rosen - 1
MD5 vs FIPS encryption incomatibility + workaround
#2257 opened by wladerer - 1
- 0
Update matgl version in test suite
#2129 opened by Andrew-S-Rosen - 0
- 0
The function signature when supplying `parsl_resource_specification` is hacky
#2168 opened by Andrew-S-Rosen - 1
Using `change_settings` with Parsl can result in odd behavior when calling `@flow`s without `.result()`
#2166 opened by Andrew-S-Rosen - 0
Replace `AseAtomsAdaptor.get_structure()` with `Structure.from_ase_atoms()`
#2122 opened by Andrew-S-Rosen - 0
- 0
- 0
Update sella version in test suite
#2045 opened by Andrew-S-Rosen - 0
Ensure the names of recipes in the docs match the `additional_fields` name
#2139 opened by Andrew-S-Rosen - 0
- 0
Re-add MACE-MP-0 tests
#2090 opened by Andrew-S-Rosen - 0
Use a monkeypatching approach for modifying `SETTINGS` in the test runs
#2119 opened by Andrew-S-Rosen - 0
`copy_files` keyword missing in `qmof_relax_job`
#2117 opened by honghuikim - 0
- 0
Add GULP 6.2 to Jenkins suite
#2114 opened by Andrew-S-Rosen - 0
Uncomment Covalent `copy_files` test
#2046 opened by Andrew-S-Rosen - 0
Better handling of Prefect __getitem__ calls
#2070 opened by Andrew-S-Rosen - 0
Using `store_intermediate_results=True` with a SciPy optimizer will result in a crash
#2059 opened by Andrew-S-Rosen - 0
Add a test for `atoms.core.perturb`
#2048 opened by Andrew-S-Rosen - 1
Ensure `summarize_cclib_opt_run` and `summarize_vasp_opt_run` parse all data from an ASE relaxation when intermediate files are stored
#2049 opened by Andrew-S-Rosen - 3
[Installation issue] ASE version too high (ase>3.22.1), current latest is 3.22.1
#2031 opened by DanielYang59 - 0
Add support for the new MP 2024 workflows to VASP
#2019 opened by Andrew-S-Rosen - 0
Replace pyyaml with ruamel.yaml
#2001 opened by Andrew-S-Rosen