Ecosyste.ms: Issues
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GitHub / nlesc-nano/auto-FOX issues and pull requests
#204 - TST,ENH: Enable `FOX.properties.FromResult` tests
Pull Request -
State: closed - Opened by BvB93 almost 4 years ago
- 1 comment
Labels: enhancement, Tests
#203 - ENH: Automatically determine appropiate chunk sizes when calculating the RDF
Pull Request -
State: closed - Opened by BvB93 almost 4 years ago
- 1 comment
Labels: enhancement
#202 - ENH: Add support for property calculations on periodic systems
Issue -
State: closed - Opened by BvB93 almost 4 years ago
Labels: enhancement
#201 - TST: Add basic tests for `FOX.properties`
Pull Request -
State: closed - Opened by BvB93 almost 4 years ago
- 1 comment
Labels: Tests
#200 - ENH: Update `FOX.properties`
Pull Request -
State: closed - Opened by BvB93 almost 4 years ago
- 1 comment
Labels: enhancement
#199 - BUG: Check if `results is not None` before iterating through it
Pull Request -
State: closed - Opened by BvB93 almost 4 years ago
- 1 comment
Labels: bug
#198 - BUG: Check if the .hdf5 file is accessible before opening it, not after
Pull Request -
State: closed - Opened by BvB93 almost 4 years ago
- 1 comment
Labels: bug
#197 - ENH: Grab the cell parameters from previous jobs when possible
Pull Request -
State: closed - Opened by BvB93 almost 4 years ago
- 1 comment
Labels: enhancement
#196 - BUG: Fixed an issue where parsing the `unit` would fail when parameter guessing
Pull Request -
State: closed - Opened by BvB93 almost 4 years ago
- 1 comment
Labels: bug
#195 - BUG: Fixed an issue where writing `nan` to `armc.xyz.hdf5` would fail
Pull Request -
State: closed - Opened by BvB93 almost 4 years ago
- 1 comment
Labels: bug
#194 - ENH: Various `FOX.properties` improvements and fixes
Pull Request -
State: closed - Opened by BvB93 almost 4 years ago
- 1 comment
Labels: enhancement, Maintenance
#193 - ENH: Added a module dedicated to the construction of ARMC PES descriptors.
Pull Request -
State: closed - Opened by BvB93 almost 4 years ago
- 1 comment
Labels: enhancement
#192 - MAINT: Perform a more thorough reseting of the .hdf5 status
Pull Request -
State: closed - Opened by BvB93 almost 4 years ago
- 1 comment
Labels: Maintenance
#191 - REL: Auto-FOX 0.8.10
Pull Request -
State: closed - Opened by BvB93 almost 4 years ago
- 1 comment
Labels: release
#190 - ENH: Added the new `pes.block.ref` keyword
Pull Request -
State: closed - Opened by BvB93 almost 4 years ago
- 1 comment
Labels: enhancement
#189 - TST: Add an ARMC test using CP2K
Pull Request -
State: closed - Opened by BvB93 almost 4 years ago
- 1 comment
Labels: Tests
#188 - ENH: Allow PES-descriptors to operate on the `qmflows.Result`
Issue -
State: closed - Opened by BvB93 almost 4 years ago
Labels: enhancement
#187 - ENH: Added a new `unit` field to the `param_metadata` dataset
Pull Request -
State: closed - Opened by BvB93 almost 4 years ago
- 1 comment
Labels: enhancement
#180 - TST: Fix codecov
Issue -
State: closed - Opened by BvB93 almost 4 years ago
Labels: Tests
#163 - PBC and Angle Distribution Function
Issue -
State: closed - Opened by lindasheila almost 4 years ago
- 2 comments
Labels: question
#142 - ENH: Implement some form of (optional) validation
Issue -
State: closed - Opened by BvB93 almost 4 years ago
Labels: enhancement