diff --git a/.gitignore b/.gitignore index 7410ee1..f836256 100644 --- a/.gitignore +++ b/.gitignore @@ -159,15 +159,9 @@ 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 diff --git a/dfttools/output.py b/dfttools/output.py index 76db633..40d4739 100644 --- a/dfttools/output.py +++ b/dfttools/output.py @@ -125,7 +125,6 @@ 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. @@ -188,18 +187,6 @@ 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 @@ -218,11 +205,7 @@ 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 diff --git a/poetry.lock b/poetry.lock index 0dec4f3..4964dbc 100644 --- a/poetry.lock +++ b/poetry.lock @@ -774,6 +774,7 @@ files = [ {file = "kiwisolver-1.4.7-pp39-pypy39_pp73-win_amd64.whl", hash = "sha256:0c6c43471bc764fad4bc99c5c2d6d16a676b1abf844ca7c8702bdae92df01ee0"}, {file = "kiwisolver-1.4.7.tar.gz", hash = "sha256:9893ff81bd7107f7b685d3017cc6583daadb4fc26e4a888350df530e41980a60"}, <<<<<<< HEAD +<<<<<<< HEAD ] [[package]] @@ -806,6 +807,8 @@ files = [ {file = "llvmlite-0.43.0.tar.gz", hash = "sha256:ae2b5b5c3ef67354824fb75517c8db5fbe93bc02cd9671f3c62271626bc041d5"}, ======= >>>>>>> 713ec041136a7098f8ef2e6fe5a8f654b1c32c3b +======= +>>>>>>> 713ec041136a7098f8ef2e6fe5a8f654b1c32c3b ] [[package]] @@ -1344,14 +1347,19 @@ diagrams = ["jinja2", "railroad-diagrams"] [[package]] name = "pyright" <<<<<<< HEAD +<<<<<<< HEAD version = "1.1.387" ======= version = "1.1.386" >>>>>>> 713ec041136a7098f8ef2e6fe5a8f654b1c32c3b +======= +version = "1.1.386" +>>>>>>> 713ec041136a7098f8ef2e6fe5a8f654b1c32c3b description = "Command line wrapper for pyright" optional = false python-versions = ">=3.7" files = [ +<<<<<<< HEAD <<<<<<< HEAD {file = "pyright-1.1.387-py3-none-any.whl", hash = "sha256:6a1f495a261a72e12ad17e20d1ae3df4511223c773b19407cfa006229b1b08a5"}, {file = "pyright-1.1.387.tar.gz", hash = "sha256:577de60224f7fe36505d5b181231e3a395d427b7873be0bbcaa962a29ea93a60"}, @@ -1359,6 +1367,10 @@ files = [ {file = "pyright-1.1.386-py3-none-any.whl", hash = "sha256:7071ac495593b2258ccdbbf495f1a5c0e5f27951f6b429bed4e8b296eb5cd21d"}, {file = "pyright-1.1.386.tar.gz", hash = "sha256:8e9975e34948ba5f8e07792a9c9d2bdceb2c6c0b61742b068d2229ca2bc4a9d9"}, >>>>>>> 713ec041136a7098f8ef2e6fe5a8f654b1c32c3b +======= + {file = "pyright-1.1.386-py3-none-any.whl", hash = "sha256:7071ac495593b2258ccdbbf495f1a5c0e5f27951f6b429bed4e8b296eb5cd21d"}, + {file = "pyright-1.1.386.tar.gz", hash = "sha256:8e9975e34948ba5f8e07792a9c9d2bdceb2c6c0b61742b068d2229ca2bc4a9d9"}, +>>>>>>> 713ec041136a7098f8ef2e6fe5a8f654b1c32c3b ] [package.dependencies] @@ -1872,9 +1884,14 @@ files = [ [metadata] lock-version = "2.0" <<<<<<< HEAD +<<<<<<< HEAD python-versions = ">=3.10,<3.13" content-hash = "4cd9bf4200cc05c6e0166540c27eb72f799269bbeb4fbe16a1d29229147826bb" ======= python-versions = "^3.10, <3.13" content-hash = "d1e9bd2f2a28120fd6f1943985c293074f2b6d9ae9e4e7fabb4adf8f48e554f6" >>>>>>> 713ec041136a7098f8ef2e6fe5a8f654b1c32c3b +======= +python-versions = "^3.10, <3.13" +content-hash = "d1e9bd2f2a28120fd6f1943985c293074f2b6d9ae9e4e7fabb4adf8f48e554f6" +>>>>>>> 713ec041136a7098f8ef2e6fe5a8f654b1c32c3b diff --git a/pyproject.toml b/pyproject.toml index d6aaa31..264815c 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -10,21 +10,14 @@ 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]