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Commits on Dec 2, 2020

• - fixed a bug in option "-add-atoms", where if "types" were defined, new atoms were not correctly assigned a "type".

  pierrehirel

  committed
  5c7abe4

Commits on Nov 11, 2020

• - fixed a bug when reading LAMMPS data files (*.lmp), where atom id were not correctly preserved. Thanks to Carolina Baruffi, EPFL, Lausanne, Switzerland, for pointing out this bug.

  pierrehirel

  committed
  4ee903f

Commits on Oct 29, 2020

• - in mode "--nye" the G tensor is now always written in output file.

  Show description for 41df31b
  pierrehirel

  committed
  41df31b

• - fixed a bug in mode "--rdf", where the distance was wrongly divided by number of configurations.

  pierrehirel

  committed
  d21c4e7

Commits on Oct 22, 2020

• - fixed a bug when reading LAMMPS data files (*.lmp), where electric charges were not attributed to correct atoms.

  Show description for 8953ecb
  pierrehirel

  committed
  8953ecb

Commits on Oct 21, 2020

• - fixed a bug when reading Quantum Espresso input files (*.pw), where coordinates would not be transformed correctly when keywords like "crystal" were present.

  pierrehirel

  committed
  affc280

Commits on Oct 9, 2020

• - fixed bug where file extension was wrongly generated.

  Show description for 8dfab93
  pierrehirel

  committed
  8dfab93

• - fixed a bug when reading PWscf files in mode "--one-in-all", where all snapshots would not be read if input file had several dots (.) in its name.

  Show description for ab8e34d
  pierrehirel

  committed
  ab8e34d

Commits on Oct 6, 2020

• - fixed a bug when writing LAMMPS data files (*.lmp), where bond types were not correctly written in the "Bonds" section.

  pierrehirel

  committed
  eee38e6

Commits on Oct 5, 2020

• - fixed a bug when writing LAMMPS data files (*.lmp), where molecule ID were not written if they exceeded 100,000. Also fixed a bug where shell types were not generated correctly.

  pierrehirel

  committed
  c27f11b

Commits on Oct 2, 2020

• - modified subroutine "FIND_IF_REDUCED". It now requires the cell vectors H(:,:), and checks the coordinates of atoms relative to the box to determine if they are reduced or not.

  pierrehirel

  committed
  ec78d81

Commits on Sep 30, 2020

• - fixed a bug that prevented to use option "-rebox".

  pierrehirel

  committed
  2d77f2c

Commits on Sep 28, 2020

• - in mode "--nye", fixed the computation of Nye tensor when no reference is provided. Tested on screw dislocations in Fe and in MgO, the computation with no reference now gives same results as comp…

  Show description for 4c86d8f
  pierrehirel

  committed
  4c86d8f

Commits on Sep 25, 2020

• - in mode "--polycrystal", improved performance by decreasing size of template grain.

  Show description for c5ba54f
  pierrehirel

  committed
  c5ba54f

Commits on Jul 24, 2020

• - fixed a bug when writing LAMMPS data files, where the "Masses" and "Bonds" sections were not correct if only one type of atoms had shells.

  Show description for dadf54b
  pierrehirel

  committed
  dadf54b

Commits on Jul 21, 2020

• - in mode "--merge", comments from all files are now preserved and copied into the final file.

  Show description for 4e938ab
  pierrehirel

  committed
  4e938ab

Commits on Jul 17, 2020

• - new option "-cell" allows to modify the cell vectors.

  Show description for c1d4557
  pierrehirel

  committed
  c1d4557

Commits on Jun 26, 2020

• - in mode "--nye", when no reference is provided (NULL), now checks for low-occurrence environments.

  pierrehirel

  committed
  a4efce2

Commits on Jun 24, 2020

• - updated doc of option "-reduce-cell".

  pierrehirel

  committed
  3679ce3

• - merged fct and L1_0 structures.

  pierrehirel

  committed
  4cc76f5

• - fixed code and documentation for L1_0 tetragonal lattice.

  Show description for 6686b79
  pierrehirel

  committed
  6686b79

• Create tetragonal L1_0 lattice (pierrehirel#23)

  Show description for ace446d
  jguenole

  authored
  ace446d

Commits on Jun 23, 2020

• - fixed bug in neighbor search where cell decomposition was inconsistent.

  Show description for 00275ba
  pierrehirel

  committed
  00275ba

Commits on Jun 19, 2020

• - fixed a bug where a message was not displayed in option "-add-atom".

  pierrehirel

  committed
  ba3f59a

Commits on Jun 12, 2020

• - in interactive mode, added possibility to provide elastic constants, and to rotate an elastic tensor.

  Show description for 002e68d
  pierrehirel

  committed
  002e68d

Commits on May 18, 2020

• - in mode "--create", generalized cell reduction for cubic lattices (bcc, fcc, diamond...) to generate the smallest unit cell.

  Show description for cb31494
  pierrehirel

  committed
  cb31494

Commits on May 14, 2020

• - in mode "--create", directions of type <310> are now reduced to 1/2<310> when creating oriented fcc, diamond, rocksalt cubic lattices.

  Show description for e5b639f
  pierrehirel

  committed
  e5b639f

Commits on Apr 16, 2020

• - parallelized option "-reduce-cell", and tuned parameters to be more robust.

  Show description for 93e07a7
  pierrehirel

  committed
  93e07a7

Commits on Apr 6, 2020

• - fixed a bug where ddplot files produced by Atomsk could not be read by ddplot.

  pierrehirel

  committed
  7014f97

Commits on Mar 30, 2020

• - new option "-reduce-cell" allows to reduce the size of a system based on equivalent atoms found along box directions.

  Show description for b42f872
  Konrad20046

  committed
  b42f872

• - adding up to the previous bug fix.

  Konrad20046

  committed
  2a48adf

• - fixed (?) bug where coordinates were detected as reduced instead of Cartesian.

  Konrad20046

  committed
  3d7f678

• - fixed a bug where coordinates were sometimes detected as Cartesian instead of reduced.

  Konrad20046

  committed
  e44a5ac

Commits on Mar 11, 2020

• - in mode "--create", added possibility to create cubic C15 Laves lattices.

  Show description for 4647422
  pierrehirel

  committed
  4647422

Commits on Feb 21, 2020

• - fixed bugs in parallelizetion of neighbor search, which resulted in different neighbor lists depending on number of threads.

  Show description for ec4e455
  pierrehirel

  committed
  ec4e455

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