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Develop #48
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Develop #48
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* option to calculate only subset of atoms in local representations * added reference calculation of representations * finalized reference testing * fixed error in test
* Added local kernels and tests for local kernels
* Updated SLATM, removed ASE, updated docs, updated SLATM tests case * Added F90 version of get_sbot in SLATM * Added F2py implementation of get_sbop in slatm * Fixed remaining issues with f90-slatm, works for global and local now. * Added testcases for local SLATM * Removed dead code from slatm.py
* Added linear kernel and test * Updated documentation for kernels and removed compiler warning (from frepresentations) * Added global ARAD kernel and test
* Added linear kernel and test * Updated documentation for kernels and removed compiler warning (from frepresentations) * Added global ARAD and linear global kernel * Corrected ARAD global kernel to L2 distance
* Added ARAS->FCHL code * updated fchl kernels code * Cleaned up FCHL code, parallelized weight ksi functions * Factor 4 speed in three-body term * Updated alchemy and speed * Added global FCHL kernel * Fixed initialization bug in FCHL global kernel * Fixed clearing of self-dotprodicts, and removed excessive OMP memory use * More parallelization issues fixed in FCHL * Fixed 3-body parallelization, added atomic kernels, added option for no alchemy * Fixed parallelization memory, added force kernels to FCHL * Added two- and three-body exponenets as parameters * Added alchemy module, added custom alchemy vectors. * Updated parallelization etc. * Fchl module (#34) * Updated to module and added screening function * Fixed bug in cut-off function. * Removed debug output from cut-off function. * Added FCHL to develop branch
larsbratholm
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Jul 26, 2018
* Develop (#47) Added custom alchemy for FCHL Fixed parsing of extended XYZ files in compound class * Develop (#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
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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
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larsbratholm fixed bob bug, updated FORTRAN implementations