libAtoms/pymatnest issues and pull requests

#23 - Adding Wang potential

Pull Request - State: open - Opened by SebastianHavens over 1 year ago - 1 comment

#22 - Merging surface features from wexlergroup into main pymatnest

Pull Request - State: closed - Opened by yangmr04 almost 2 years ago - 10 comments

#21 - Doc fixes

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

#20 - Doc build

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

#19 - Modernize ns_process_traj

Pull Request - State: closed - Opened by bernstei almost 3 years ago - 1 comment

#18 - ns_process_traj: quippy dependencies and python 2 code

Issue - State: closed - Opened by casv2 almost 3 years ago - 1 comment

#17 - Fix small bug where truncating traj file on restart failed if the file had only one config

Pull Request - State: closed - Opened by bernstei almost 3 years ago - 1 comment

#16 - MPI restart bug?

Issue - State: closed - Opened by casv2 almost 3 years ago - 21 comments

#15 - Replace outdated quippy with ASE

Pull Request - State: closed - Opened by bernstei about 3 years ago - 1 comment

#14 - more output from ns_analyse, in particular Helmholtz free energy

Pull Request - State: closed - Opened by bernstei almost 4 years ago - 5 comments

#13 - make it possible to use serial lammps library

Pull Request - State: closed - Opened by bernstei almost 4 years ago - 2 comments

#12 - no way to disable sending communicator to lammps initializer

Issue - State: closed - Opened by bernstei almost 4 years ago

#11 - Fix bug in log_Z_term_max calculation introduced during python3 update

Pull Request - State: closed - Opened by bernstei over 4 years ago

#10 - Nested sampling failed for converge_down_to_T

Issue - State: closed - Opened by pythonpanda2 over 4 years ago - 12 comments

#9 - implemented ACE calculator, requires pyjulip

Pull Request - State: closed - Opened by casv2 over 4 years ago

#8 - License?

Issue - State: closed - Opened by jan-janssen almost 5 years ago - 3 comments

#7 - Incorrect Contents of `misc_calc_lib`

Issue - State: closed - Opened by rosenbrockc almost 7 years ago - 2 comments

#6 - lammpslib.py - failing in test cases

Issue - State: open - Opened by alvarovm almost 8 years ago

#5 - Change gather of forces in lammpslib

Pull Request - State: open - Opened by marshallmcdonnell about 8 years ago

#4 - Poor parallel scaling efficiency due to MPI_gather_all

Issue - State: open - Opened by erlendd about 8 years ago - 3 comments

#3 - 'cell' variable isn't being set since recent updates

Issue - State: closed - Opened by erlendd about 8 years ago - 5 comments

#2 - errror in LAMMPS example

Issue - State: open - Opened by alvarovm about 8 years ago - 8 comments

#1 - Possible bug in example_LJ_model.F90

Issue - State: closed - Opened by erlendd over 8 years ago - 5 comments

Ecosyste.ms: Issues

GitHub / libAtoms/pymatnest issues and pull requests