atomec-project/atoMEC-v1.3.0.zip
atomec-project-atoMEC-d9b6649
.bumpversion.cfg
181 Bytes
.flake8
61 Bytes
.gitattributes
31 Bytes
.github
workflows
gh-pages.yml
1.6 kB
mirror.yml
423 Bytes
publish-to-pypi.yml
1.6 kB
tests.yml
1.2 kB
.gitignore
218 Bytes
CITATION.cff
1.7 kB
LICENSE
1.6 kB
MANIFEST.in
16 Bytes
Pipfile
369 Bytes
Pipfile.lock
31.1 kB
README.md
5.8 kB
atoMEC
__init__.py
7.3 kB
check_inputs.py
34.8 kB
config.py
1.0 kB
convergence.py
3.5 kB
mathtools.py
13.2 kB
models.py
17.9 kB
numerov.py
20.7 kB
postprocess
__init__.py
69 Bytes
conductivity.py
35.6 kB
localization.py
12.7 kB
pressure.py
12.3 kB
staticKS.py
53.2 kB
unitconv.py
182 Bytes
writeoutput.py
20.5 kB
xc.py
13.3 kB
docs
Makefile
692 Bytes
make.bat
5.1 kB
requirements.txt
74 Bytes
source
conf.py
6.4 kB
img
logos
atoMEC_favicon.png
35.6 kB
atoMEC_horizontal1.png
19.7 kB
atoMEC_horizontal2.png
44.1 kB
atoMEC_vertical.png
36.7 kB
index.md
268 Bytes
examples
boundary_comp.py
908 Bytes
func_compare.py
881 Bytes
pressure_calc.py
808 Bytes
simple.py
644 Bytes
pyproject.toml
104 Bytes
requirements.txt
90 Bytes
setup.py
825 Bytes
tests
boundary_conditions_test.py
1.9 kB
conductivity_test.py
8.1 kB
energy_alt_test.py
2.3 kB
exceptions_test.py
6.6 kB
functionals_test.py
2.7 kB
gramschmidt_test.py
2.7 kB
localization_test.py
6.6 kB
pressure_test.py
7.4 kB
requirements.txt
86 Bytes
serial_test.py
1.7 kB
spin_test.py
2.0 kB
unbound_test.py
1.5 kB