This repository was archived by the owner on Dec 8, 2024. It is now read-only.
Atom centered symmetry functions #64
Merged
Conversation
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
Added custom alchemy for FCHL
Fixed parsing of extended XYZ files in compound class
larsbratholm fixed bob bug, updated FORTRAN implementations
larsbratholm
added a commit
to larsbratholm/qml
that referenced
this pull request
Jul 26, 2018
larsbratholm
added a commit
that referenced
this pull request
Jul 28, 2018
zaspel
pushed a commit
to zaspel/qml
that referenced
this pull request
Jul 29, 2019
* Develop (qmlcode#47) Added custom alchemy for FCHL Fixed parsing of extended XYZ files in compound class * Develop (qmlcode#48) larsbratholm fixed bob bug, updated FORTRAN implementations * started * working f90 * working version with docs * openmp issue still not fixed * debug * working OMP acsf * Starting gradients * working 2body gradients * gradients work to 1e-2 * Working gradients * Fixed slice bug * Fixed omp but * added acsf tests
zaspel
pushed a commit
to zaspel/qml
that referenced
this pull request
Jul 29, 2019
* Atom centered symmetry functions (qmlcode#64) * Fixed bug in acsf gradient test
Sign up for free
to subscribe to this conversation on GitHub.
Already have an account?
Sign in.
Add this suggestion to a batch that can be applied as a single commit.
This suggestion is invalid because no changes were made to the code.
Suggestions cannot be applied while the pull request is closed.
Suggestions cannot be applied while viewing a subset of changes.
Only one suggestion per line can be applied in a batch.
Add this suggestion to a batch that can be applied as a single commit.
Applying suggestions on deleted lines is not supported.
You must change the existing code in this line in order to create a valid suggestion.
Outdated suggestions cannot be applied.
This suggestion has been applied or marked resolved.
Suggestions cannot be applied from pending reviews.
Suggestions cannot be applied on multi-line comments.
Suggestions cannot be applied while the pull request is queued to merge.
Suggestion cannot be applied right now. Please check back later.
Fortran implementation of atom centered symmetry functions as well as analytical gradients