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atomec-project
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atoMEC
Python-based average-atom code for simulations of high energy density phenomena such as in warm dense matter.
https://atomec-project.github.io/atoMEC/
BSD 3-Clause "New" or "Revised" License
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Fix small issues in README
#228
timcallow
opened
11 months ago
0
Update examples folder
#227
timcallow
opened
11 months ago
0
Publish to PyPI broken
#226
timcallow
opened
11 months ago
0
Make new release 1.4.0
#225
timcallow
closed
11 months ago
0
Update to Python 3.12 in PyPI build
#224
timcallow
closed
11 months ago
1
Remove pylibxc url from requirements as unsupported by PyPI
#223
timcallow
closed
11 months ago
0
Make default "grid_type" consistent and add checker
#222
timcallow
closed
11 months ago
1
Enforce log grid
#221
timcallow
closed
11 months ago
1
Make sqrt grid available for more postprocessing
#220
timcallow
opened
11 months ago
0
Make sqrt grid available for more postprocessing
#219
timcallow
closed
11 months ago
1
Remove normalize_orbs_sgrid function
#218
timcallow
closed
11 months ago
0
Add python style checkers to dev dependencies
#217
timcallow
closed
11 months ago
1
Fixes errors in a number of docstrings due to the introduction of the sqrt grid
#216
timcallow
closed
11 months ago
1
Introduce development tests to benchmark performance
#215
timcallow
closed
11 months ago
1
Update some out-of-date info in the README
#214
timcallow
closed
11 months ago
1
Update atoMEC logo to use url for PyPI
#213
timcallow
closed
11 months ago
1
Simplify libxc installation
#212
timcallow
closed
11 months ago
1
Move from `setup.py` to `pyproject.toml`
#211
timcallow
opened
11 months ago
0
Update doc requirements package version numbers
#210
timcallow
closed
1 year ago
1
Fix stated temperature range of atoMEC
#209
timcallow
closed
1 year ago
1
Add suppress warnings variable to config
#208
timcallow
closed
1 year ago
1
Allow convergence after 2 scf cycles
#207
timcallow
closed
1 year ago
0
Make mixfrac explicit in tests
#206
timcallow
closed
1 year ago
1
Allow convergence after two SCF cycles
#205
timcallow
closed
1 year ago
1
Rename tests so pytest picks up on them
#204
timcallow
closed
1 year ago
0
Change the way `libxc` is installed
#203
timcallow
closed
1 year ago
1
Convergence procedure should be simplified
#202
timcallow
opened
1 year ago
0
Use a better set of defaults
#201
timcallow
closed
1 year ago
1
Remove config.fp option for float precision
#200
timcallow
closed
1 year ago
1
Fix issue with eigenvalue guess
#199
timcallow
closed
1 year ago
1
Speed up calculation of Hartree potential
#198
timcallow
closed
1 year ago
1
Implement sqrt grid for GGAs
#197
timcallow
closed
1 year ago
1
Fix an error in the Hartree potential
#196
timcallow
closed
1 year ago
1
Speed up hartree calc with numba
#195
timcallow
closed
1 year ago
0
Explicitly use diagonal matrices in numerov solver
#194
timcallow
closed
1 year ago
1
New implementation with fp options seems unstable
#193
timcallow
closed
1 year ago
1
Small improvements to tests
#192
timcallow
closed
1 year ago
0
Fix errors that caused float64 to always be used
#191
timcallow
closed
1 year ago
1
Remove some badges from README
#190
timcallow
closed
1 year ago
1
Give users an option for float 32 as default
#189
timcallow
closed
1 year ago
1
Update README
#188
timcallow
closed
1 year ago
1
Update pressure tests and fix sqrt grid error in Numerov
#187
timcallow
closed
1 year ago
1
Defaults need overhaul
#186
timcallow
closed
1 year ago
1
Docs need checking
#185
timcallow
closed
11 months ago
0
Fix docs error
#184
timcallow
closed
1 year ago
1
Codecov showing different coverage than locally
#183
timcallow
closed
1 year ago
0
atoMEC not installable for Python > 3.9
#182
timcallow
closed
1 year ago
1
GGA implementation for sqrt grid
#181
timcallow
closed
1 year ago
1
Add method B for virial pressure in kinetic energy calc
#180
timcallow
closed
1 year ago
0
Implement a square root grid
#179
timcallow
closed
1 year ago
2
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