Commits

Breadcrumbs

History for

onmaster

User selector

All users

All time

Commit History

Commits on Jan 24, 2024

• Built-in RNG for MD NVT Nose-Hoover and minor change CENT1 for MPI.

  alirezagh76

  committed
  a53505b

  Copy full SHA for a53505b

Commits on Dec 15, 2023

• chi in cent1 MPI parallel, polishing put_gto_sym_ortho

  alirezagh76

  committed
  a1cd099

  Copy full SHA for a1cd099

Commits on Dec 11, 2023

• mod_train extensively polished, typ_refdata added

  alirezagh76

  committed
  87f8cf3

  Copy full SHA for 87f8cf3

• Three new tests in tests-fpm

  alirezagh76

  committed
  940a72c

  Copy full SHA for 940a72c

Commits on Sep 12, 2023

• FPM: Parameters can be read from file

  alirezagh76

  committed
  2993f7b

  Copy full SHA for 2993f7b

Commits on Aug 12, 2023

• Bug fix in building FLAME with link to LAMMPS using autotools

  alirezagh76

  committed
  37d25c2

  Copy full SHA for 37d25c2

• Merge branch 'fpm' into 'ghasemi'

  Show description for 355069e
  alirezagh76

  committed
  355069e

  Copy full SHA for 355069e

Commits on Aug 7, 2023

• Further polishing mod_opt_ann

  alirezagh76

  committed
  e516a95

  Copy full SHA for e516a95

Commits on Aug 5, 2023

• Polishing mod_opt_ann

  alirezagh76

  committed
  8a0b485

  Copy full SHA for 8a0b485

Commits on Jul 29, 2023

• FLAME and included futile entirely built with FPM

  alirezagh76

  committed
  56c9fe4

  Copy full SHA for 56c9fe4

Commits on Jul 2, 2023

• Merge branch 'gensymcrys' into 'ghasemi'

  Show description for 4ec1eab
  alirezagh76

  committed
  4ec1eab

  Copy full SHA for 4ec1eab

Commits on Jul 1, 2023

• CENT2: some work for dvec

  alirezagh76

  committed
  81d5b5b

  Copy full SHA for 81d5b5b

Commits on May 7, 2023

• gensymcrys: no more limiting #atoms and #types

  alirezagh76

  committed
  4cf9656

  Copy full SHA for 4cf9656

Commits on Mar 30, 2023

• Merge branch 'fpm' into 'ghasemi'

  Show description for d2ed073
  alirezagh76

  committed
  d2ed073

  Copy full SHA for d2ed073

• CENT2: some unfinished work

  alirezagh76

  committed
  340c0e4

  Copy full SHA for 340c0e4

Commits on Mar 27, 2023

• Writing diverse structures into file to avoid pickdiffconfs.py

  alirezagh76

  committed
  f65e6a0

  Copy full SHA for f65e6a0

Commits on Mar 26, 2023

• tests-fpm: test_divcheck added

  alirezagh76

  committed
  2ab47d2

  Copy full SHA for 2ab47d2

• tests-fpm: test_symfunc_atom_behler added

  alirezagh76

  committed
  7eee559

  Copy full SHA for 7eee559

Commits on Mar 1, 2023

• CENT2:basis functions no more on grid

  alirezagh76

  committed
  1701f4c

  Copy full SHA for 1701f4c

Commits on Feb 19, 2023

• CENT2: CEP matrix based on analytical formulae

  alirezagh76

  committed
  faeff97

  Copy full SHA for faeff97

Commits on Feb 18, 2023

• CENT2: analytical implementation of ehartree

  alirezagh76

  committed
  77b9a5f

  Copy full SHA for 77b9a5f

Commits on Jan 27, 2023

• CENT2: applying the regulator

  alirezagh76

  committed
  2de4b18

  Copy full SHA for 2de4b18

Commits on Jan 24, 2023

• CENT2: fitting basis: no contraction of p-type functions

  alirezagh76

  committed
  3864966

  Copy full SHA for 3864966

Commits on Jan 23, 2023

• CENT2: cost function in fitting basis normalized by nfiles

  alirezagh76

  committed
  4e6d16f

  Copy full SHA for 4e6d16f

Commits on Jan 20, 2023

• CENT2: trial energies in fitting basis functions

  alirezagh76

  committed
  8e0b19b

  Copy full SHA for 8e0b19b

Commits on Jan 17, 2023

• CENT2: polishing and moving some stuff into trial_energy

  alirezagh76

  committed
  3ddbfa4

  Copy full SHA for 3ddbfa4

Commits on Jan 16, 2023

• CENT2: analytical equations for trial energies

  alirezagh76

  committed
  3fe01c8

  Copy full SHA for 3fe01c8

Commits on Jan 11, 2023

• CENT2: analytical equation tested, not yet for U_SLR

  alirezagh76

  committed
  dee5de8

  Copy full SHA for dee5de8

Commits on Jan 8, 2023

• CENT2: new basis in ann_pot_cent2

  alirezagh76

  committed
  00abb07

  Copy full SHA for 00abb07

Commits on Jan 3, 2023

• CENT2: openmp in three routines of fitting basis functions

  alirezagh76

  committed
  132b0a1

  Copy full SHA for 132b0a1

Commits on Jan 2, 2023

• CENT2: three terms in kernel

  alirezagh76

  committed
  6789d5f

  Copy full SHA for 6789d5f

Commits on Dec 27, 2022

• CENT2: new kernel

  alirezagh76

  committed
  08c9129

  Copy full SHA for 08c9129

Commits on Dec 25, 2022

• CENT2: resorting to Gaussian Kernel

  alirezagh76

  committed
  de75a72

  Copy full SHA for de75a72

Commits on Dec 21, 2022

• CENT2: bug fixed in fitting basis functions

  alirezagh76

  committed
  9493b22

  Copy full SHA for 9493b22

Commits on Dec 17, 2022

• CENT2: dipole moment constraint in fitting basis functions

  alirezagh76

  committed
  d7a7327

  Copy full SHA for d7a7327