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Transport Properties using Onsager Formalism #56

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Transport Properties using Onsager Formalism #56

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f9387e7
Diffusion Coefficients with Onsager Formalism
rohithsrinivaas Oct 25, 2024
0da02ea
Conductivity under the Onsager Formalism
rohithsrinivaas Nov 5, 2024
9f792ce
Tested the conductivity computation
rohithsrinivaas Nov 19, 2024
bdfd861
Added Conductivity using Green Kubo Integration method
rohithsrinivaas Nov 25, 2024
a013294
Changed file names and added transference num
rohithsrinivaas Nov 25, 2024
49ca3d8
Linted Code with Black
rohithsrinivaas Dec 2, 2024
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1 change: 1 addition & 0 deletions transport_analysis/__init__.py
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Original file line number Diff line number Diff line change
Expand Up @@ -15,4 +15,5 @@

from . import _version


__version__ = _version.get_versions()["version"]
24 changes: 6 additions & 18 deletions transport_analysis/_version.py
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Original file line number Diff line number Diff line change
Expand Up @@ -288,9 +288,7 @@ def git_pieces_from_vcs(
env.pop("GIT_DIR", None)
runner = functools.partial(runner, env=env)

_, rc = runner(
GITS, ["rev-parse", "--git-dir"], cwd=root, hide_stderr=not verbose
)
_, rc = runner(GITS, ["rev-parse", "--git-dir"], cwd=root, hide_stderr=not verbose)
if rc != 0:
if verbose:
print("Directory %s not under git control" % root)
Expand Down Expand Up @@ -325,9 +323,7 @@ def git_pieces_from_vcs(
pieces["short"] = full_out[:7] # maybe improved later
pieces["error"] = None

branch_name, rc = runner(
GITS, ["rev-parse", "--abbrev-ref", "HEAD"], cwd=root
)
branch_name, rc = runner(GITS, ["rev-parse", "--abbrev-ref", "HEAD"], cwd=root)
# --abbrev-ref was added in git-1.6.3
if rc != 0 or branch_name is None:
raise NotThisMethod("'git rev-parse --abbrev-ref' returned error")
Expand Down Expand Up @@ -376,9 +372,7 @@ def git_pieces_from_vcs(
mo = re.search(r"^(.+)-(\d+)-g([0-9a-f]+)$", git_describe)
if not mo:
# unparsable. Maybe git-describe is misbehaving?
pieces["error"] = (
"unable to parse git-describe output: '%s'" % describe_out
)
pieces["error"] = "unable to parse git-describe output: '%s'" % describe_out
return pieces

# tag
Expand Down Expand Up @@ -407,9 +401,7 @@ def git_pieces_from_vcs(
pieces["distance"] = len(out.split()) # total number of commits

# commit date: see ISO-8601 comment in git_versions_from_keywords()
date = runner(GITS, ["show", "-s", "--format=%ci", "HEAD"], cwd=root)[
0
].strip()
date = runner(GITS, ["show", "-s", "--format=%ci", "HEAD"], cwd=root)[0].strip()
# Use only the last line. Previous lines may contain GPG signature
# information.
date = date.splitlines()[-1]
Expand Down Expand Up @@ -497,9 +489,7 @@ def render_pep440_pre(pieces: Dict[str, Any]) -> str:
if pieces["closest-tag"]:
if pieces["distance"]:
# update the post release segment
tag_version, post_version = pep440_split_post(
pieces["closest-tag"]
)
tag_version, post_version = pep440_split_post(pieces["closest-tag"])
rendered = tag_version
if post_version is not None:
rendered += ".post%d.dev%d" % (
Expand Down Expand Up @@ -688,9 +678,7 @@ def get_versions() -> Dict[str, Any]:
verbose = cfg.verbose

try:
return git_versions_from_keywords(
get_keywords(), cfg.tag_prefix, verbose
)
return git_versions_from_keywords(get_keywords(), cfg.tag_prefix, verbose)
except NotThisMethod:
pass

Expand Down
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