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libAtoms
/
matscipy
Materials science with Python at the atomic-scale
http://libatoms.github.io/matscipy/
GNU Lesser General Public License v2.1
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arm64 wheels
#122
jameskermode
closed
1 year ago
1
Fix link formatting
#121
jameskermode
closed
1 year ago
0
Update README.rst with funding info
#120
jameskermode
closed
1 year ago
0
Write little paragraph on "electrochemistry" module
#119
jotelha
closed
1 year ago
0
Common format/API for hessians
#118
prs513rosewood
opened
1 year ago
5
BUILD: Switch to Meson for building
#117
pastewka
closed
1 year ago
30
Add pyproject.toml and potentials change build system
#116
pastewka
closed
1 year ago
7
Update build-wheels.yml
#115
jameskermode
closed
2 years ago
1
DOC: Added funding information
#114
pastewka
closed
2 years ago
0
108 joss submission, pressure coupling module
#113
threich
closed
2 years ago
1
Test and polishing of pressurecoupling module
#112
threich
closed
2 years ago
0
108 joss submission
#111
pgrigorev
closed
2 years ago
0
Update build-wheels.yml
#110
jameskermode
closed
2 years ago
0
Hessian-based preconditioner for EAM
#109
jameskermode
closed
1 year ago
14
Publication of a paper about matscipy
#108
pgrigorev
closed
1 year ago
54
WIP Build wheels
#107
jameskermode
closed
2 years ago
3
Build Wheels
#106
jameskermode
closed
1 year ago
12
Question: Basic theory for generating strained cells
#105
DeeliN221
closed
2 years ago
3
Hessians for heterogeneous systems
#104
prs513rosewood
closed
1 year ago
1
Hessian for multi-species systems
#103
pastewka
closed
1 year ago
0
Fail to install matscipy on Windows system
#102
qqqqmmmm
closed
1 year ago
1
BUG: change `set_axis_bgcolor` to `set_facecolor`
#101
ghost
closed
2 years ago
1
Refactoring Manybody Calculator with distances squared
#100
prs513rosewood
closed
2 years ago
5
FIX: dihedral parsing bug
#99
prs513rosewood
closed
2 years ago
0
Minor fixes to savetbl/loadtbl
#98
pastewka
closed
2 years ago
1
Using topology information already contained in Atoms object
#97
prs513rosewood
closed
2 years ago
0
Switch to pybind11
#96
pastewka
opened
2 years ago
4
unexpected behavior of neighbour_list
#95
richardjana
opened
2 years ago
5
Add citation guide
#94
ghost
closed
10 months ago
3
MAINT: added reporting of pytest results in CI
#93
prs513rosewood
closed
2 years ago
0
Splitting BKS pair potential from Ewald summation
#92
prs513rosewood
closed
2 years ago
0
Molecules connectivity + compatibility with manybody interactions
#91
prs513rosewood
closed
2 years ago
1
Update README.rst
#90
jameskermode
closed
3 years ago
0
Calculator for Ewald summation
#89
griessej
closed
2 years ago
0
MAINT: New three body term
#88
pastewka
closed
2 years ago
0
Fixed symmetrization in Birch coefficients
#87
griessej
closed
3 years ago
0
Search of (A-B)-(A-B)-(...) rings in ring_statistics
#86
yunai2384
closed
3 years ago
5
Fixed symmetrization in Birch elastic constants
#85
griessej
closed
3 years ago
0
WIP: Improving second derivatives
#84
pastewka
closed
2 years ago
0
MAINT: removed symlinks, restructured electrochemistry tools cli
#83
jotelha
closed
3 years ago
0
DOC: Update license headers
#82
pastewka
closed
3 years ago
4
Remove symlinks from repository
#81
pastewka
closed
1 year ago
1
DOC: Updated ChangeLog.md for v0.7.0
#80
pastewka
closed
3 years ago
0
202107 electrochemistry tests fix
#79
jotelha
closed
3 years ago
0
c2d tests fail in CI
#78
pastewka
closed
3 years ago
3
ENH: Analytic Hessian, non-affine forces and elastic constants
#77
pastewka
closed
3 years ago
0
Migrate CI to GitHub Actions?
#76
jameskermode
closed
3 years ago
8
Possible improvement for method 'alpha_num_order'
#75
OshinoMoumou
opened
3 years ago
0
20 eam calculator variable term
#74
Waisni
closed
11 months ago
24
Corrected expression for virial in bop_sw
#73
griessej
closed
3 years ago
0
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