Atomistica/atomistica issues and pull requests

#46 - Set up dftb lammps input file

Issue - State: open - Opened by zhang-cloud77 5 months ago - 2 comments

#45 - LAMMPS build tutorial: added undefined symbols troubleshooting and 2023 link line examples

Pull Request - State: closed - Opened by Fraser-Birks 12 months ago - 1 comment

#44 - MAINT: update request of neighbor list in lammps interface

Pull Request - State: closed - Opened by threich over 2 years ago - 1 comment

#43 - ENH: Per bond and per atom virial for NOTB

Pull Request - State: closed - Opened by pastewka over 2 years ago

#42 - Missing stress calculation with DFTB

Issue - State: closed - Opened by prs513rosewood over 2 years ago - 3 comments

#41 - atomistica standalone: potential bug in sliding_p

Issue - State: open - Opened by threich about 3 years ago

#40 - Config files for GCC version 10.x

Pull Request - State: closed - Opened by stenczelt over 3 years ago - 1 comment

#39 - Build fails on GCC-10 / python:3.7 docker image

Issue - State: closed - Opened by stenczelt over 3 years ago - 1 comment

#38 - CI: Migrated from Travis CI to github actions

Pull Request - State: closed - Opened by pastewka over 3 years ago

#37 - Update install.python.md

Pull Request - State: closed - Opened by Stefaanhess over 3 years ago - 2 comments

#36 - installation issue

Issue - State: closed - Opened by Stefaanhess over 3 years ago - 27 comments

#35 - Include LICENSE in pypi package

Pull Request - State: closed - Opened by jan-janssen over 3 years ago

#34 - Drop Python 2 support

Issue - State: closed - Opened by pastewka almost 4 years ago - 2 comments
Labels: question

#33 - ENH: Test IO

Pull Request - State: closed - Opened by mcoywalter almost 4 years ago

#32 - Fortran errors

Issue - State: open - Opened by wgnoehring about 4 years ago - 3 comments

#31 - BUG: EAM tables have wrong starting point

Pull Request - State: closed - Opened by wgnoehring about 4 years ago

#30 - Possible neighbour list bug

Issue - State: closed - Opened by jameskermode over 4 years ago - 7 comments

#29 - update Atomistica class consistency for recent changes in ASE

Pull Request - State: closed - Opened by jameskermode over 4 years ago - 1 comment

#28 - Tests for DFT-D3

Issue - State: open - Opened by pastewka over 4 years ago

#27 - No IMPLICIT type errors in dispdftd3.f90

Issue - State: closed - Opened by lexming over 4 years ago - 4 comments

#26 - Use current module setting instead of the environment

Pull Request - State: closed - Opened by mcoywalter almost 5 years ago

#25 - Standalone: SlidingP + global langevin1D lead to non-rigidity of top-rigid atoms

Issue - State: closed - Opened by threich about 5 years ago - 1 comment

#24 - Mac OS X Installation

Issue - State: open - Opened by cortner over 5 years ago - 2 comments

#23 - Error while compiling lammps : undefined reference to `potential_classes'

Issue - State: closed - Opened by mohitmrsharma over 5 years ago - 1 comment

#22 - Dimer Test

Pull Request - State: closed - Opened by threich almost 6 years ago

#21 - C-H and C-C distance-energy curve differ between Rebo2 and Rebo2Scr

Issue - State: open - Opened by threich almost 6 years ago

#20 - BUG: Fixed REBO2 cutoffs for cutoff function

Pull Request - State: closed - Opened by threich almost 6 years ago - 1 comment

#19 - Rebo2Scr seems to calculate randomly wrong forces when using OpenMP Parallel

Issue - State: open - Opened by threich almost 6 years ago - 8 comments

#18 - BUG: Revert to "old-style" passing of LAMMPS neighbor list to Atomistica, closes #14

Pull Request - State: closed - Opened by pastewka almost 6 years ago

#17 - MAINT: update module for string2symbols for latest ase

Pull Request - State: closed - Opened by htunstall about 6 years ago - 2 comments

#16 - Website has a broken link for the list of potentials

Issue - State: closed - Opened by yurivict about 6 years ago - 1 comment

#15 - Enable -fPIC for LAMMPS in Makefile.gnu

Pull Request - State: closed - Opened by tdaff about 7 years ago

#14 - Simulation halts when neighbor-list changes drastically (?) and simulation is run in parallel

Issue - State: closed - Opened by threich over 7 years ago

#13 - Implement support for ASE's Atoms.celldisp

Issue - State: closed - Opened by pastewka over 7 years ago - 1 comment

#12 - Kumagai Energy is Discontinuous?

Issue - State: closed - Opened by cortner over 7 years ago - 11 comments

#11 - bugs when compiling lammps-17Nov16

Issue - State: closed - Opened by pincher-chen over 7 years ago - 1 comment

#10 - python interface incorrectly deals with orthorhombic cells that aren't also diagonal

Issue - State: closed - Opened by noambernstein almost 8 years ago - 6 comments

#9 - The 0.4.4 version

Issue - State: closed - Opened by stevepdelf over 8 years ago - 3 comments

#8 - LAMMPS+Atomistica segfaults on BlueGene/Q

Issue - State: closed - Opened by pastewka over 8 years ago - 1 comment

#7 - NaNs in TersoffScr

Issue - State: closed - Opened by pastewka over 8 years ago - 1 comment

#6 - Make LAPACK dependency optional

Issue - State: closed - Opened by pastewka over 8 years ago - 1 comment

#5 - Bug fix: update get_potential_energies() and get_stresses() to new ASE Calculator interface

Pull Request - State: closed - Opened by jameskermode about 9 years ago

#4 - Wrong per-atom stresses when running OpenMP parallel

Issue - State: open - Opened by pastewka about 9 years ago

#3 - Output of integer arrays to a NetCDF file using the NetCDFTrajectory class does not work

Issue - State: closed - Opened by pastewka about 11 years ago

#2 - Excessive memory use when screened potentials are used as a hybrid pair_style in LAMMPS.

Issue - State: closed - Opened by pastewka about 11 years ago
Labels: enhancement

#1 - seed and last should have the same size as pointer types

Issue - State: closed - Opened by pastewka over 11 years ago
Labels: bug

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