diff --git a/.gitattributes b/.gitattributes index c2ec006..00a7b00 100644 --- a/.gitattributes +++ b/.gitattributes @@ -1 +1 @@ -absolv/_version.py export-subst \ No newline at end of file +.git_archival.txt export-subst diff --git a/.github/workflows/ci.yaml b/.github/workflows/ci.yaml index 014bc3e..83eaa16 100644 --- a/.github/workflows/ci.yaml +++ b/.github/workflows/ci.yaml @@ -24,10 +24,11 @@ jobs: make env make lint make test - make docs-build + make docs - name: CodeCov - uses: codecov/codecov-action@v3.1.1 + uses: codecov/codecov-action@v4.1.1 with: file: ./coverage.xml flags: unittests + token: ${{ secrets.CODECOV_TOKEN }} diff --git a/.github/workflows/docs.yaml b/.github/workflows/docs.yaml index 543aee0..c6ace56 100644 --- a/.github/workflows/docs.yaml +++ b/.github/workflows/docs.yaml @@ -35,8 +35,6 @@ jobs: fi - name: Build and Deploy Documentation - env: - INSIDER_DOCS_TOKEN: ${{ secrets.INSIDER_DOCS_TOKEN }} run: | git config --global user.name 'GitHub Actions' git config --global user.email 'actions@github.com' @@ -46,8 +44,4 @@ jobs: git fetch --all --prune make env - - sed -i 's/# extensions/extensions/' mkdocs.yml - - make docs-insiders INSIDER_DOCS_TOKEN="${INSIDER_DOCS_TOKEN}" make docs-deploy VERSION="$VERSION" diff --git a/Makefile b/Makefile index 7cbf5d3..ca10431 100644 --- a/Makefile +++ b/Makefile @@ -4,7 +4,7 @@ CONDA_ENV_RUN=conda run --no-capture-output --name $(PACKAGE_NAME) TEST_ARGS := -v --cov=$(PACKAGE_NAME) --cov-report=term --cov-report=xml --junitxml=unit.xml --color=yes -.PHONY: env lint format test docs-build docs-deploy docs-insiders +.PHONY: env lint format test docs docs-deploy env: mamba create --name $(PACKAGE_NAME) @@ -22,7 +22,7 @@ format: test: $(CONDA_ENV_RUN) pytest -v $(TEST_ARGS) $(PACKAGE_NAME)/tests/ -docs-build: +docs: $(CONDA_ENV_RUN) mkdocs build docs-deploy: @@ -30,7 +30,3 @@ ifndef VERSION $(error VERSION is not set) endif $(CONDA_ENV_RUN) mike deploy --push --update-aliases $(VERSION) - -docs-insiders: - $(CONDA_ENV_RUN) pip install git+https://$(INSIDER_DOCS_TOKEN)@github.com/SimonBoothroyd/mkdocstrings-python.git \ - git+https://$(INSIDER_DOCS_TOKEN)@github.com/SimonBoothroyd/griffe-pydantic.git@fix-inheritence-static diff --git a/absolv/__init__.py b/absolv/__init__.py index c600522..2851d95 100755 --- a/absolv/__init__.py +++ b/absolv/__init__.py @@ -1,6 +1,10 @@ """Absolute solvation free energy calculations using OpenMM""" -from . import _version +import importlib.metadata + +try: + __version__ = importlib.metadata.version("absolv") +except importlib.metadata.PackageNotFoundError: + __version__ = "0+unknown" -__version__ = _version.get_versions()["version"] __all__ = ["__version__"] diff --git a/absolv/_version.py b/absolv/_version.py deleted file mode 100644 index bbe89ee..0000000 --- a/absolv/_version.py +++ /dev/null @@ -1,717 +0,0 @@ -# This file helps to compute a version number in source trees obtained from -# git-archive tarball (such as those provided by githubs download-from-tag -# feature). Distribution tarballs (built by setup.py sdist) and build -# directories (produced by setup.py build) will contain a much shorter file -# that just contains the computed version number. - -# This file is released into the public domain. -# Generated by versioneer-0.29 -# https://github.com/python-versioneer/python-versioneer - -"""Git implementation of _version.py.""" - -import errno -import functools -import os -import re -import subprocess -import sys -from collections.abc import Callable -from typing import Any - - -def get_keywords() -> dict[str, str]: - """Get the keywords needed to look up the version information.""" - # these strings will be replaced by git during git-archive. - # setup.py/versioneer.py will grep for the variable names, so they must - # each be defined on a line of their own. _version.py will just call - # get_keywords(). - git_refnames = "$Format:%d$" - git_full = "$Format:%H$" - git_date = "$Format:%ci$" - keywords = {"refnames": git_refnames, "full": git_full, "date": git_date} - return keywords - - -class VersioneerConfig: - """Container for Versioneer configuration parameters.""" - - VCS: str - style: str - tag_prefix: str - parentdir_prefix: str - versionfile_source: str - verbose: bool - - -def get_config() -> VersioneerConfig: - """Create, populate and return the VersioneerConfig() object.""" - # these strings are filled in when 'setup.py versioneer' creates - # _version.py - cfg = VersioneerConfig() - cfg.VCS = "git" - cfg.style = "pep440" - cfg.tag_prefix = "" - cfg.parentdir_prefix = "absolv-" - cfg.versionfile_source = "absolv/_version.py" - cfg.verbose = False - return cfg - - -class NotThisMethod(Exception): - """Exception raised if a method is not valid for the current scenario.""" - - -LONG_VERSION_PY: dict[str, str] = {} -HANDLERS: dict[str, dict[str, Callable]] = {} - - -def register_vcs_handler(vcs: str, method: str) -> Callable: # decorator - """Create decorator to mark a method as the handler of a VCS.""" - - def decorate(f: Callable) -> Callable: - """Store f in HANDLERS[vcs][method].""" - if vcs not in HANDLERS: - HANDLERS[vcs] = {} - HANDLERS[vcs][method] = f - return f - - return decorate - - -def run_command( - commands: list[str], - args: list[str], - cwd: str | None = None, - verbose: bool = False, - hide_stderr: bool = False, - env: dict[str, str] | None = None, -) -> tuple[str | None, int | None]: - """Call the given command(s).""" - assert isinstance(commands, list) - process = None - - popen_kwargs: dict[str, Any] = {} - if sys.platform == "win32": - # This hides the console window if pythonw.exe is used - startupinfo = subprocess.STARTUPINFO() - startupinfo.dwFlags |= subprocess.STARTF_USESHOWWINDOW - popen_kwargs["startupinfo"] = startupinfo - - for command in commands: - try: - dispcmd = str([command] + args) - # remember shell=False, so use git.cmd on windows, not just git - process = subprocess.Popen( - [command] + args, - cwd=cwd, - env=env, - stdout=subprocess.PIPE, - stderr=(subprocess.PIPE if hide_stderr else None), - **popen_kwargs, - ) - break - except OSError as e: - if e.errno == errno.ENOENT: - continue - if verbose: - print("unable to run %s" % dispcmd) - print(e) - return None, None - else: - if verbose: - print("unable to find command, tried {}".format(commands)) - return None, None - stdout = process.communicate()[0].strip().decode() - if process.returncode != 0: - if verbose: - print("unable to run %s (error)" % dispcmd) - print("stdout was %s" % stdout) - return None, process.returncode - return stdout, process.returncode - - -def versions_from_parentdir( - parentdir_prefix: str, - root: str, - verbose: bool, -) -> dict[str, Any]: - """Try to determine the version from the parent directory name. - - Source tarballs conventionally unpack into a directory that includes both - the project name and a version string. We will also support searching up - two directory levels for an appropriately named parent directory - """ - rootdirs = [] - - for _ in range(3): - dirname = os.path.basename(root) - if dirname.startswith(parentdir_prefix): - return { - "version": dirname[len(parentdir_prefix) :], - "full-revisionid": None, - "dirty": False, - "error": None, - "date": None, - } - rootdirs.append(root) - root = os.path.dirname(root) # up a level - - if verbose: - print( - "Tried directories %s but none started with prefix %s" - % (str(rootdirs), parentdir_prefix) - ) - raise NotThisMethod("rootdir doesn't start with parentdir_prefix") - - -@register_vcs_handler("git", "get_keywords") -def git_get_keywords(versionfile_abs: str) -> dict[str, str]: - """Extract version information from the given file.""" - # the code embedded in _version.py can just fetch the value of these - # keywords. When used from setup.py, we don't want to import _version.py, - # so we do it with a regexp instead. This function is not used from - # _version.py. - keywords: dict[str, str] = {} - try: - with open(versionfile_abs) as fobj: - for line in fobj: - if line.strip().startswith("git_refnames ="): - mo = re.search(r'=\s*"(.*)"', line) - if mo: - keywords["refnames"] = mo.group(1) - if line.strip().startswith("git_full ="): - mo = re.search(r'=\s*"(.*)"', line) - if mo: - keywords["full"] = mo.group(1) - if line.strip().startswith("git_date ="): - mo = re.search(r'=\s*"(.*)"', line) - if mo: - keywords["date"] = mo.group(1) - except OSError: - pass - return keywords - - -@register_vcs_handler("git", "keywords") -def git_versions_from_keywords( - keywords: dict[str, str], - tag_prefix: str, - verbose: bool, -) -> dict[str, Any]: - """Get version information from git keywords.""" - if "refnames" not in keywords: - raise NotThisMethod("Short version file found") - date = keywords.get("date") - if date is not None: - # Use only the last line. Previous lines may contain GPG signature - # information. - date = date.splitlines()[-1] - - # git-2.2.0 added "%cI", which expands to an ISO-8601 -compliant - # datestamp. However we prefer "%ci" (which expands to an "ISO-8601 - # -like" string, which we must then edit to make compliant), because - # it's been around since git-1.5.3, and it's too difficult to - # discover which version we're using, or to work around using an - # older one. - date = date.strip().replace(" ", "T", 1).replace(" ", "", 1) - refnames = keywords["refnames"].strip() - if refnames.startswith("$Format"): - if verbose: - print("keywords are unexpanded, not using") - raise NotThisMethod("unexpanded keywords, not a git-archive tarball") - refs = {r.strip() for r in refnames.strip("()").split(",")} - # starting in git-1.8.3, tags are listed as "tag: foo-1.0" instead of - # just "foo-1.0". If we see a "tag: " prefix, prefer those. - TAG = "tag: " - tags = {r[len(TAG) :] for r in refs if r.startswith(TAG)} - if not tags: - # Either we're using git < 1.8.3, or there really are no tags. We use - # a heuristic: assume all version tags have a digit. The old git %d - # expansion behaves like git log --decorate=short and strips out the - # refs/heads/ and refs/tags/ prefixes that would let us distinguish - # between branches and tags. By ignoring refnames without digits, we - # filter out many common branch names like "release" and - # "stabilization", as well as "HEAD" and "master". - tags = {r for r in refs if re.search(r"\d", r)} - if verbose: - print("discarding '%s', no digits" % ",".join(refs - tags)) - if verbose: - print("likely tags: %s" % ",".join(sorted(tags))) - for ref in sorted(tags): - # sorting will prefer e.g. "2.0" over "2.0rc1" - if ref.startswith(tag_prefix): - r = ref[len(tag_prefix) :] - # Filter out refs that exactly match prefix or that don't start - # with a number once the prefix is stripped (mostly a concern - # when prefix is '') - if not re.match(r"\d", r): - continue - if verbose: - print("picking %s" % r) - return { - "version": r, - "full-revisionid": keywords["full"].strip(), - "dirty": False, - "error": None, - "date": date, - } - # no suitable tags, so version is "0+unknown", but full hex is still there - if verbose: - print("no suitable tags, using unknown + full revision id") - return { - "version": "0+unknown", - "full-revisionid": keywords["full"].strip(), - "dirty": False, - "error": "no suitable tags", - "date": None, - } - - -@register_vcs_handler("git", "pieces_from_vcs") -def git_pieces_from_vcs( - tag_prefix: str, root: str, verbose: bool, runner: Callable = run_command -) -> dict[str, Any]: - """Get version from 'git describe' in the root of the source tree. - - This only gets called if the git-archive 'subst' keywords were *not* - expanded, and _version.py hasn't already been rewritten with a short - version string, meaning we're inside a checked out source tree. - """ - GITS = ["git"] - if sys.platform == "win32": - GITS = ["git.cmd", "git.exe"] - - # GIT_DIR can interfere with correct operation of Versioneer. - # It may be intended to be passed to the Versioneer-versioned project, - # but that should not change where we get our version from. - env = os.environ.copy() - env.pop("GIT_DIR", None) - runner = functools.partial(runner, env=env) - - _, 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) - raise NotThisMethod("'git rev-parse --git-dir' returned error") - - # if there is a tag matching tag_prefix, this yields TAG-NUM-gHEX[-dirty] - # if there isn't one, this yields HEX[-dirty] (no NUM) - describe_out, rc = runner( - GITS, - [ - "describe", - "--tags", - "--dirty", - "--always", - "--long", - "--match", - f"{tag_prefix}[[:digit:]]*", - ], - cwd=root, - ) - # --long was added in git-1.5.5 - if describe_out is None: - raise NotThisMethod("'git describe' failed") - describe_out = describe_out.strip() - full_out, rc = runner(GITS, ["rev-parse", "HEAD"], cwd=root) - if full_out is None: - raise NotThisMethod("'git rev-parse' failed") - full_out = full_out.strip() - - pieces: dict[str, Any] = {} - pieces["long"] = full_out - pieces["short"] = full_out[:7] # maybe improved later - pieces["error"] = None - - 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") - branch_name = branch_name.strip() - - if branch_name == "HEAD": - # If we aren't exactly on a branch, pick a branch which represents - # the current commit. If all else fails, we are on a branchless - # commit. - branches, rc = runner(GITS, ["branch", "--contains"], cwd=root) - # --contains was added in git-1.5.4 - if rc != 0 or branches is None: - raise NotThisMethod("'git branch --contains' returned error") - branches = branches.split("\n") - - # Remove the first line if we're running detached - if "(" in branches[0]: - branches.pop(0) - - # Strip off the leading "* " from the list of branches. - branches = [branch[2:] for branch in branches] - if "master" in branches: - branch_name = "master" - elif not branches: - branch_name = None - else: - # Pick the first branch that is returned. Good or bad. - branch_name = branches[0] - - pieces["branch"] = branch_name - - # parse describe_out. It will be like TAG-NUM-gHEX[-dirty] or HEX[-dirty] - # TAG might have hyphens. - git_describe = describe_out - - # look for -dirty suffix - dirty = git_describe.endswith("-dirty") - pieces["dirty"] = dirty - if dirty: - git_describe = git_describe[: git_describe.rindex("-dirty")] - - # now we have TAG-NUM-gHEX or HEX - - if "-" in git_describe: - # TAG-NUM-gHEX - 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 - return pieces - - # tag - full_tag = mo.group(1) - if not full_tag.startswith(tag_prefix): - if verbose: - fmt = "tag '%s' doesn't start with prefix '%s'" - print(fmt % (full_tag, tag_prefix)) - pieces["error"] = "tag '{}' doesn't start with prefix '{}'".format( - full_tag, - tag_prefix, - ) - return pieces - pieces["closest-tag"] = full_tag[len(tag_prefix) :] - - # distance: number of commits since tag - pieces["distance"] = int(mo.group(2)) - - # commit: short hex revision ID - pieces["short"] = mo.group(3) - - else: - # HEX: no tags - pieces["closest-tag"] = None - out, rc = runner(GITS, ["rev-list", "HEAD", "--left-right"], cwd=root) - 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() - # Use only the last line. Previous lines may contain GPG signature - # information. - date = date.splitlines()[-1] - pieces["date"] = date.strip().replace(" ", "T", 1).replace(" ", "", 1) - - return pieces - - -def plus_or_dot(pieces: dict[str, Any]) -> str: - """Return a + if we don't already have one, else return a .""" - if "+" in pieces.get("closest-tag", ""): - return "." - return "+" - - -def render_pep440(pieces: dict[str, Any]) -> str: - """Build up version string, with post-release "local version identifier". - - Our goal: TAG[+DISTANCE.gHEX[.dirty]] . Note that if you - get a tagged build and then dirty it, you'll get TAG+0.gHEX.dirty - - Exceptions: - 1: no tags. git_describe was just HEX. 0+untagged.DISTANCE.gHEX[.dirty] - """ - if pieces["closest-tag"]: - rendered = pieces["closest-tag"] - if pieces["distance"] or pieces["dirty"]: - rendered += plus_or_dot(pieces) - rendered += "%d.g%s" % (pieces["distance"], pieces["short"]) - if pieces["dirty"]: - rendered += ".dirty" - else: - # exception #1 - rendered = "0+untagged.%d.g%s" % (pieces["distance"], pieces["short"]) - if pieces["dirty"]: - rendered += ".dirty" - return rendered - - -def render_pep440_branch(pieces: dict[str, Any]) -> str: - """TAG[[.dev0]+DISTANCE.gHEX[.dirty]] . - - The ".dev0" means not master branch. Note that .dev0 sorts backwards - (a feature branch will appear "older" than the master branch). - - Exceptions: - 1: no tags. 0[.dev0]+untagged.DISTANCE.gHEX[.dirty] - """ - if pieces["closest-tag"]: - rendered = pieces["closest-tag"] - if pieces["distance"] or pieces["dirty"]: - if pieces["branch"] != "master": - rendered += ".dev0" - rendered += plus_or_dot(pieces) - rendered += "%d.g%s" % (pieces["distance"], pieces["short"]) - if pieces["dirty"]: - rendered += ".dirty" - else: - # exception #1 - rendered = "0" - if pieces["branch"] != "master": - rendered += ".dev0" - rendered += "+untagged.%d.g%s" % (pieces["distance"], pieces["short"]) - if pieces["dirty"]: - rendered += ".dirty" - return rendered - - -def pep440_split_post(ver: str) -> tuple[str, int | None]: - """Split pep440 version string at the post-release segment. - - Returns the release segments before the post-release and the - post-release version number (or -1 if no post-release segment is present). - """ - vc = str.split(ver, ".post") - return vc[0], int(vc[1] or 0) if len(vc) == 2 else None - - -def render_pep440_pre(pieces: dict[str, Any]) -> str: - """TAG[.postN.devDISTANCE] -- No -dirty. - - Exceptions: - 1: no tags. 0.post0.devDISTANCE - """ - if pieces["closest-tag"]: - if pieces["distance"]: - # update the post release segment - tag_version, post_version = pep440_split_post(pieces["closest-tag"]) - rendered = tag_version - if post_version is not None: - rendered += ".post%d.dev%d" % (post_version + 1, pieces["distance"]) - else: - rendered += ".post0.dev%d" % (pieces["distance"]) - else: - # no commits, use the tag as the version - rendered = pieces["closest-tag"] - else: - # exception #1 - rendered = "0.post0.dev%d" % pieces["distance"] - return rendered - - -def render_pep440_post(pieces: dict[str, Any]) -> str: - """TAG[.postDISTANCE[.dev0]+gHEX] . - - The ".dev0" means dirty. Note that .dev0 sorts backwards - (a dirty tree will appear "older" than the corresponding clean one), - but you shouldn't be releasing software with -dirty anyways. - - Exceptions: - 1: no tags. 0.postDISTANCE[.dev0] - """ - if pieces["closest-tag"]: - rendered = pieces["closest-tag"] - if pieces["distance"] or pieces["dirty"]: - rendered += ".post%d" % pieces["distance"] - if pieces["dirty"]: - rendered += ".dev0" - rendered += plus_or_dot(pieces) - rendered += "g%s" % pieces["short"] - else: - # exception #1 - rendered = "0.post%d" % pieces["distance"] - if pieces["dirty"]: - rendered += ".dev0" - rendered += "+g%s" % pieces["short"] - return rendered - - -def render_pep440_post_branch(pieces: dict[str, Any]) -> str: - """TAG[.postDISTANCE[.dev0]+gHEX[.dirty]] . - - The ".dev0" means not master branch. - - Exceptions: - 1: no tags. 0.postDISTANCE[.dev0]+gHEX[.dirty] - """ - if pieces["closest-tag"]: - rendered = pieces["closest-tag"] - if pieces["distance"] or pieces["dirty"]: - rendered += ".post%d" % pieces["distance"] - if pieces["branch"] != "master": - rendered += ".dev0" - rendered += plus_or_dot(pieces) - rendered += "g%s" % pieces["short"] - if pieces["dirty"]: - rendered += ".dirty" - else: - # exception #1 - rendered = "0.post%d" % pieces["distance"] - if pieces["branch"] != "master": - rendered += ".dev0" - rendered += "+g%s" % pieces["short"] - if pieces["dirty"]: - rendered += ".dirty" - return rendered - - -def render_pep440_old(pieces: dict[str, Any]) -> str: - """TAG[.postDISTANCE[.dev0]] . - - The ".dev0" means dirty. - - Exceptions: - 1: no tags. 0.postDISTANCE[.dev0] - """ - if pieces["closest-tag"]: - rendered = pieces["closest-tag"] - if pieces["distance"] or pieces["dirty"]: - rendered += ".post%d" % pieces["distance"] - if pieces["dirty"]: - rendered += ".dev0" - else: - # exception #1 - rendered = "0.post%d" % pieces["distance"] - if pieces["dirty"]: - rendered += ".dev0" - return rendered - - -def render_git_describe(pieces: dict[str, Any]) -> str: - """TAG[-DISTANCE-gHEX][-dirty]. - - Like 'git describe --tags --dirty --always'. - - Exceptions: - 1: no tags. HEX[-dirty] (note: no 'g' prefix) - """ - if pieces["closest-tag"]: - rendered = pieces["closest-tag"] - if pieces["distance"]: - rendered += "-%d-g%s" % (pieces["distance"], pieces["short"]) - else: - # exception #1 - rendered = pieces["short"] - if pieces["dirty"]: - rendered += "-dirty" - return rendered - - -def render_git_describe_long(pieces: dict[str, Any]) -> str: - """TAG-DISTANCE-gHEX[-dirty]. - - Like 'git describe --tags --dirty --always -long'. - The distance/hash is unconditional. - - Exceptions: - 1: no tags. HEX[-dirty] (note: no 'g' prefix) - """ - if pieces["closest-tag"]: - rendered = pieces["closest-tag"] - rendered += "-%d-g%s" % (pieces["distance"], pieces["short"]) - else: - # exception #1 - rendered = pieces["short"] - if pieces["dirty"]: - rendered += "-dirty" - return rendered - - -def render(pieces: dict[str, Any], style: str) -> dict[str, Any]: - """Render the given version pieces into the requested style.""" - if pieces["error"]: - return { - "version": "unknown", - "full-revisionid": pieces.get("long"), - "dirty": None, - "error": pieces["error"], - "date": None, - } - - if not style or style == "default": - style = "pep440" # the default - - if style == "pep440": - rendered = render_pep440(pieces) - elif style == "pep440-branch": - rendered = render_pep440_branch(pieces) - elif style == "pep440-pre": - rendered = render_pep440_pre(pieces) - elif style == "pep440-post": - rendered = render_pep440_post(pieces) - elif style == "pep440-post-branch": - rendered = render_pep440_post_branch(pieces) - elif style == "pep440-old": - rendered = render_pep440_old(pieces) - elif style == "git-describe": - rendered = render_git_describe(pieces) - elif style == "git-describe-long": - rendered = render_git_describe_long(pieces) - else: - raise ValueError("unknown style '%s'" % style) - - return { - "version": rendered, - "full-revisionid": pieces["long"], - "dirty": pieces["dirty"], - "error": None, - "date": pieces.get("date"), - } - - -def get_versions() -> dict[str, Any]: - """Get version information or return default if unable to do so.""" - # I am in _version.py, which lives at ROOT/VERSIONFILE_SOURCE. If we have - # __file__, we can work backwards from there to the root. Some - # py2exe/bbfreeze/non-CPython implementations don't do __file__, in which - # case we can only use expanded keywords. - - cfg = get_config() - verbose = cfg.verbose - - try: - return git_versions_from_keywords(get_keywords(), cfg.tag_prefix, verbose) - except NotThisMethod: - pass - - try: - root = os.path.realpath(__file__) - # versionfile_source is the relative path from the top of the source - # tree (where the .git directory might live) to this file. Invert - # this to find the root from __file__. - for _ in cfg.versionfile_source.split("/"): - root = os.path.dirname(root) - except NameError: - return { - "version": "0+unknown", - "full-revisionid": None, - "dirty": None, - "error": "unable to find root of source tree", - "date": None, - } - - try: - pieces = git_pieces_from_vcs(cfg.tag_prefix, root, verbose) - return render(pieces, cfg.style) - except NotThisMethod: - pass - - try: - if cfg.parentdir_prefix: - return versions_from_parentdir(cfg.parentdir_prefix, root, verbose) - except NotThisMethod: - pass - - return { - "version": "0+unknown", - "full-revisionid": None, - "dirty": None, - "error": "unable to compute version", - "date": None, - } diff --git a/absolv/config.py b/absolv/config.py index 0d0af12..6b6267a 100644 --- a/absolv/config.py +++ b/absolv/config.py @@ -172,6 +172,18 @@ class HREMDProtocol(pydantic.BaseModel): "'propagate the system' -> 'exchange replicas' to run.", ) + trajectory_interval: int | None = pydantic.Field( + None, + description="The number of cycles to run before saving the current replica " + "states to DCD trajectory files. If ``None``, no trajectories will be saved.", + ) + trajectory_enforce_pbc: bool = pydantic.Field( + False, + description="Whether to apply periodic boundary conditions when retrieving " + "coordinates for writing to trajectory files.", + ) + + class EquilibriumProtocol(pydantic.BaseModel): """Configure how an equilibrium (e.g. TI, MBAR) alchemical free energy diff --git a/absolv/runner.py b/absolv/runner.py index ab2754f..5a8b7bc 100644 --- a/absolv/runner.py +++ b/absolv/runner.py @@ -218,6 +218,8 @@ def _run_phase_hremd( n_warmup_steps=protocol.production_protocol.n_warmup_steps, n_steps_per_cycle=protocol.production_protocol.n_steps_per_cycle, n_cycles=protocol.production_protocol.n_cycles, + trajectory_interval=protocol.production_protocol.trajectory_interval, + trajectory_enforce_pbc=protocol.production_protocol.trajectory_enforce_pbc ) with tempfile.TemporaryDirectory() as tmp_dir: diff --git a/absolv/tests/test_fep.py b/absolv/tests/test_fep.py index 431d388..a4786dc 100644 --- a/absolv/tests/test_fep.py +++ b/absolv/tests/test_fep.py @@ -56,9 +56,6 @@ def test_find_nonbonded_forces_lj_only(aq_nacl_lj_system): assert custom_bond_force is None -@pytest.mark.xfail( - reason="interchange splits electrostatic force when plugins are present" -) def test_find_nonbonded_forces_custom(aq_meoh_de_system): expected_types = ( openmm.NonbondedForce, diff --git a/devtools/envs/base.yaml b/devtools/envs/base.yaml index 47f8b00..75a611c 100644 --- a/devtools/envs/base.yaml +++ b/devtools/envs/base.yaml @@ -49,10 +49,9 @@ dependencies: - mkdocs-gen-files - mkdocs-literate-nav - mkdocs-jupyter + - mkdocs-bibtex - mkdocstrings - - mkdocstrings-python + - mkdocstrings-python >=1.10.8 + - griffe-pydantic - black - mike - - - pip: - - mkdocs-bibtex diff --git a/mkdocs.yml b/mkdocs.yml index a1c8ec7..3f2ea16 100644 --- a/mkdocs.yml +++ b/mkdocs.yml @@ -102,13 +102,12 @@ plugins: - http://docs.openmm.org/latest/api-python/objects.inv - https://www.mdtraj.org/1.9.6/objects.inv options: - # extensions: [ griffe_pydantic ] + extensions: [ griffe_pydantic ] docstring_options: ignore_init_summary: true returns_multiple_items: false returns_named_value: false docstring_section_style: list - filters: ["!^_", "!^model_dump_yaml$", "!^model_config$"] heading_level: 1 inherited_members: true merge_init_into_class: true @@ -118,7 +117,6 @@ plugins: show_signature_annotations: true show_symbol_type_heading: true show_symbol_type_toc: true - show_if_no_docstring: false signature_crossrefs: true summary: true members_order: source diff --git a/pyproject.toml b/pyproject.toml index 8852f43..21ac86b 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -1,30 +1,21 @@ [build-system] -requires = ["setuptools>=61.0", "wheel", "versioneer"] +requires = ["setuptools>=61.0", "setuptools_scm>=8", "wheel"] build-backend = "setuptools.build_meta" [project] name = "absolv" description = "Absolute solvation free energy calculations using OpenMM" +authors = [ {name = "Simon Boothroyd"} ] +license = { text = "MIT" } dynamic = ["version"] readme = "README.md" requires-python = ">=3.10" classifiers = ["Programming Language :: Python :: 3"] -[tool.setuptools] -zip-safe = false -include-package-data = false - [tool.setuptools.packages.find] -namespaces = true -where = ["."] +include = ["absolv*"] -[tool.versioneer] -VCS = "git" -style = "pep440" -versionfile_source = "absolv/_version.py" -versionfile_build = "absolv/_version.py" -tag_prefix = "" -parentdir_prefix = "absolv-" +[tool.setuptools_scm] [tool.ruff.lint] ignore = ["C901", "E501"] @@ -32,7 +23,7 @@ select = ["B","C","E","F","W","B9"] ignore-init-module-imports = true [tool.coverage.run] -omit = ["**/tests/*", "**/_version.py"] +omit = ["**/tests/*"] [tool.coverage.report] exclude_lines = [