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Resolved rebase conflicts
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dylanbmorgan committed Oct 30, 2024
1 parent 2795fb0 commit 09c03ba
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6 changes: 6 additions & 0 deletions .gitignore
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Expand Up @@ -159,9 +159,15 @@ cython_debug/
# option (not recommended) you can uncomment the following to ignore the entire idea folder.
#.idea/

<<<<<<< HEAD
# Tests
tests/.aims_bin_loc
tests/fixtures/custom_bin_aims_calcs

# Tutorials
tutorials/temp/
=======
# Others
tests/fixtures/custom_bin_aims_calcs
tests/.aims_bin_loc
>>>>>>> 713ec041136a7098f8ef2e6fe5a8f654b1c32c3b
17 changes: 17 additions & 0 deletions dfttools/output.py
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Expand Up @@ -125,6 +125,7 @@ def get_geometry(self) -> AimsGeometry:

return geometry

<<<<<<< HEAD
def get_geometry_steps_of_optimisation(self, n_occurrence=None) -> list:
"""
Get a list of all geometry steps performed.
Expand Down Expand Up @@ -187,6 +188,18 @@ def get_parameters(self) -> AimsControl:
AimsControl
AimsControl object
"""
=======
def get_parameters(self) -> AimsControl:
"""
Extract the control file from the aims output and return it as an AimsControl
object
Returns
-------
AimsControl
AimsControl object
"""
>>>>>>> 713ec041136a7098f8ef2e6fe5a8f654b1c32c3b

control_lines = []
control_file_reached = False
Expand All @@ -205,7 +218,11 @@ def get_parameters(self) -> AimsControl:

ac = AimsControl(parse_file=False)
ac.lines = control_lines[6:-3]
<<<<<<< HEAD
ac.path = ""
=======
ac.path = None
>>>>>>> 713ec041136a7098f8ef2e6fe5a8f654b1c32c3b

return ac

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19 changes: 18 additions & 1 deletion poetry.lock

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7 changes: 7 additions & 0 deletions pyproject.toml
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Expand Up @@ -10,14 +10,21 @@ license = "GPL-3.0"
readme = "README.md"

[tool.poetry.dependencies]
<<<<<<< HEAD
python = ">=3.10,<3.13"
=======
python = "<=3.10,<3.13"
>>>>>>> 713ec041136a7098f8ef2e6fe5a8f654b1c32c3b
numpy = "^1.26.4"
scipy = "^1.13.0"
ase = "^3.22.1"
pyyaml = "^6.0.1"
spglib = "^2.5.0"
networkx = "^3.3"
<<<<<<< HEAD
numba = "^0.60.0"
=======
>>>>>>> 713ec041136a7098f8ef2e6fe5a8f654b1c32c3b
click = "^8.1.7"

[tool.poetry.group.dev]
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