From cef45bd70a7ff0a7777a91290f677c1a64093959 Mon Sep 17 00:00:00 2001 From: Lester Hedges Date: Wed, 5 Jun 2024 11:47:28 +0100 Subject: [PATCH 1/3] Blacken. --- emle/_version.py | 157 ++++++++++++++---------- versioneer.py | 309 ++++++++++++++++++++++++++++------------------- 2 files changed, 278 insertions(+), 188 deletions(-) diff --git a/emle/_version.py b/emle/_version.py index 4effb6b..e449dfe 100644 --- a/emle/_version.py +++ b/emle/_version.py @@ -1,4 +1,3 @@ - # 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 @@ -68,12 +67,14 @@ class NotThisMethod(Exception): 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 @@ -100,10 +101,14 @@ def run_command( 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) + 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: @@ -141,15 +146,21 @@ def versions_from_parentdir( 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} + 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)) + print( + "Tried directories %s but none started with prefix %s" + % (str(rootdirs), parentdir_prefix) + ) raise NotThisMethod("rootdir doesn't start with parentdir_prefix") @@ -212,7 +223,7 @@ def git_versions_from_keywords( # 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)} + 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 @@ -221,7 +232,7 @@ def git_versions_from_keywords( # 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)} + tags = {r for r in refs if re.search(r"\d", r)} if verbose: print("discarding '%s', no digits" % ",".join(refs - tags)) if verbose: @@ -229,32 +240,36 @@ def git_versions_from_keywords( 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):] + 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): + 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} + 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} + 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 + 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. @@ -273,8 +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) @@ -282,10 +296,19 @@ def git_pieces_from_vcs( # 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) + 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") @@ -300,8 +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") @@ -341,17 +363,16 @@ def git_pieces_from_vcs( dirty = git_describe.endswith("-dirty") pieces["dirty"] = dirty if dirty: - git_describe = git_describe[:git_describe.rindex("-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]+)$', git_describe) + mo = re.search(r"^(.+)-(\d+)-g([0-9a-f]+)$", 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 @@ -360,10 +381,12 @@ def git_pieces_from_vcs( if verbose: fmt = "tag '%s' doesn't start with prefix '%s'" print(fmt % (full_tag, tag_prefix)) - pieces["error"] = ("tag '%s' doesn't start with prefix '%s'" - % (full_tag, tag_prefix)) + pieces["error"] = "tag '%s' doesn't start with prefix '%s'" % ( + full_tag, + tag_prefix, + ) return pieces - pieces["closest-tag"] = full_tag[len(tag_prefix):] + pieces["closest-tag"] = full_tag[len(tag_prefix) :] # distance: number of commits since tag pieces["distance"] = int(mo.group(2)) @@ -412,8 +435,7 @@ def render_pep440(pieces: Dict[str, Any]) -> str: rendered += ".dirty" else: # exception #1 - rendered = "0+untagged.%d.g%s" % (pieces["distance"], - pieces["short"]) + rendered = "0+untagged.%d.g%s" % (pieces["distance"], pieces["short"]) if pieces["dirty"]: rendered += ".dirty" return rendered @@ -442,8 +464,7 @@ def render_pep440_branch(pieces: Dict[str, Any]) -> str: rendered = "0" if pieces["branch"] != "master": rendered += ".dev0" - rendered += "+untagged.%d.g%s" % (pieces["distance"], - pieces["short"]) + rendered += "+untagged.%d.g%s" % (pieces["distance"], pieces["short"]) if pieces["dirty"]: rendered += ".dirty" return rendered @@ -604,11 +625,13 @@ def render_git_describe_long(pieces: Dict[str, Any]) -> str: 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} + 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 @@ -632,9 +655,13 @@ def render(pieces: Dict[str, Any], style: str) -> Dict[str, Any]: else: raise ValueError("unknown style '%s'" % style) - return {"version": rendered, "full-revisionid": pieces["long"], - "dirty": pieces["dirty"], "error": None, - "date": pieces.get("date")} + return { + "version": rendered, + "full-revisionid": pieces["long"], + "dirty": pieces["dirty"], + "error": None, + "date": pieces.get("date"), + } def get_versions() -> Dict[str, Any]: @@ -648,8 +675,7 @@ 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 @@ -658,13 +684,16 @@ def get_versions() -> Dict[str, Any]: # 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('/'): + 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} + 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) @@ -678,6 +707,10 @@ def get_versions() -> Dict[str, Any]: except NotThisMethod: pass - return {"version": "0+unknown", "full-revisionid": None, - "dirty": None, - "error": "unable to compute version", "date": None} + return { + "version": "0+unknown", + "full-revisionid": None, + "dirty": None, + "error": "unable to compute version", + "date": None, + } diff --git a/versioneer.py b/versioneer.py index 1e3753e..de97d90 100644 --- a/versioneer.py +++ b/versioneer.py @@ -1,4 +1,3 @@ - # Version: 0.29 """The Versioneer - like a rocketeer, but for versions. @@ -367,11 +366,13 @@ def get_root() -> str: or os.path.exists(pyproject_toml) or os.path.exists(versioneer_py) ): - err = ("Versioneer was unable to run the project root directory. " - "Versioneer requires setup.py to be executed from " - "its immediate directory (like 'python setup.py COMMAND'), " - "or in a way that lets it use sys.argv[0] to find the root " - "(like 'python path/to/setup.py COMMAND').") + err = ( + "Versioneer was unable to run the project root directory. " + "Versioneer requires setup.py to be executed from " + "its immediate directory (like 'python setup.py COMMAND'), " + "or in a way that lets it use sys.argv[0] to find the root " + "(like 'python path/to/setup.py COMMAND')." + ) raise VersioneerBadRootError(err) try: # Certain runtime workflows (setup.py install/develop in a setuptools @@ -384,8 +385,10 @@ def get_root() -> str: me_dir = os.path.normcase(os.path.splitext(my_path)[0]) vsr_dir = os.path.normcase(os.path.splitext(versioneer_py)[0]) if me_dir != vsr_dir and "VERSIONEER_PEP518" not in globals(): - print("Warning: build in %s is using versioneer.py from %s" - % (os.path.dirname(my_path), versioneer_py)) + print( + "Warning: build in %s is using versioneer.py from %s" + % (os.path.dirname(my_path), versioneer_py) + ) except NameError: pass return root @@ -403,9 +406,9 @@ def get_config_from_root(root: str) -> VersioneerConfig: section: Union[Dict[str, Any], configparser.SectionProxy, None] = None if pyproject_toml.exists() and have_tomllib: try: - with open(pyproject_toml, 'rb') as fobj: + with open(pyproject_toml, "rb") as fobj: pp = tomllib.load(fobj) - section = pp['tool']['versioneer'] + section = pp["tool"]["versioneer"] except (tomllib.TOMLDecodeError, KeyError) as e: print(f"Failed to load config from {pyproject_toml}: {e}") print("Try to load it from setup.cfg") @@ -422,7 +425,7 @@ def get_config_from_root(root: str) -> VersioneerConfig: # `None` values elsewhere where it matters cfg = VersioneerConfig() - cfg.VCS = section['VCS'] + cfg.VCS = section["VCS"] cfg.style = section.get("style", "") cfg.versionfile_source = cast(str, section.get("versionfile_source")) cfg.versionfile_build = section.get("versionfile_build") @@ -450,10 +453,12 @@ class NotThisMethod(Exception): 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].""" HANDLERS.setdefault(vcs, {})[method] = f return f + return decorate @@ -480,10 +485,14 @@ def run_command( 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) + 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: @@ -505,7 +514,9 @@ def run_command( return stdout, process.returncode -LONG_VERSION_PY['git'] = r''' +LONG_VERSION_PY[ + "git" +] = r''' # 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 @@ -1250,7 +1261,7 @@ def git_versions_from_keywords( # 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)} + 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 @@ -1259,7 +1270,7 @@ def git_versions_from_keywords( # 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)} + tags = {r for r in refs if re.search(r"\d", r)} if verbose: print("discarding '%s', no digits" % ",".join(refs - tags)) if verbose: @@ -1267,32 +1278,36 @@ def git_versions_from_keywords( 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):] + 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): + 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} + 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} + 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 + 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. @@ -1311,8 +1326,7 @@ 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) @@ -1320,10 +1334,19 @@ def git_pieces_from_vcs( # 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) + 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") @@ -1338,8 +1361,7 @@ 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") @@ -1379,17 +1401,16 @@ def git_pieces_from_vcs( dirty = git_describe.endswith("-dirty") pieces["dirty"] = dirty if dirty: - git_describe = git_describe[:git_describe.rindex("-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]+)$', git_describe) + mo = re.search(r"^(.+)-(\d+)-g([0-9a-f]+)$", 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 @@ -1398,10 +1419,12 @@ def git_pieces_from_vcs( if verbose: fmt = "tag '%s' doesn't start with prefix '%s'" print(fmt % (full_tag, tag_prefix)) - pieces["error"] = ("tag '%s' doesn't start with prefix '%s'" - % (full_tag, tag_prefix)) + pieces["error"] = "tag '%s' doesn't start with prefix '%s'" % ( + full_tag, + tag_prefix, + ) return pieces - pieces["closest-tag"] = full_tag[len(tag_prefix):] + pieces["closest-tag"] = full_tag[len(tag_prefix) :] # distance: number of commits since tag pieces["distance"] = int(mo.group(2)) @@ -1479,15 +1502,21 @@ def versions_from_parentdir( 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} + 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)) + print( + "Tried directories %s but none started with prefix %s" + % (str(rootdirs), parentdir_prefix) + ) raise NotThisMethod("rootdir doesn't start with parentdir_prefix") @@ -1516,11 +1545,13 @@ def versions_from_file(filename: str) -> Dict[str, Any]: contents = f.read() except OSError: raise NotThisMethod("unable to read _version.py") - mo = re.search(r"version_json = '''\n(.*)''' # END VERSION_JSON", - contents, re.M | re.S) + mo = re.search( + r"version_json = '''\n(.*)''' # END VERSION_JSON", contents, re.M | re.S + ) if not mo: - mo = re.search(r"version_json = '''\r\n(.*)''' # END VERSION_JSON", - contents, re.M | re.S) + mo = re.search( + r"version_json = '''\r\n(.*)''' # END VERSION_JSON", contents, re.M | re.S + ) if not mo: raise NotThisMethod("no version_json in _version.py") return json.loads(mo.group(1)) @@ -1528,8 +1559,7 @@ def versions_from_file(filename: str) -> Dict[str, Any]: def write_to_version_file(filename: str, versions: Dict[str, Any]) -> None: """Write the given version number to the given _version.py file.""" - contents = json.dumps(versions, sort_keys=True, - indent=1, separators=(",", ": ")) + contents = json.dumps(versions, sort_keys=True, indent=1, separators=(",", ": ")) with open(filename, "w") as f: f.write(SHORT_VERSION_PY % contents) @@ -1561,8 +1591,7 @@ def render_pep440(pieces: Dict[str, Any]) -> str: rendered += ".dirty" else: # exception #1 - rendered = "0+untagged.%d.g%s" % (pieces["distance"], - pieces["short"]) + rendered = "0+untagged.%d.g%s" % (pieces["distance"], pieces["short"]) if pieces["dirty"]: rendered += ".dirty" return rendered @@ -1591,8 +1620,7 @@ def render_pep440_branch(pieces: Dict[str, Any]) -> str: rendered = "0" if pieces["branch"] != "master": rendered += ".dev0" - rendered += "+untagged.%d.g%s" % (pieces["distance"], - pieces["short"]) + rendered += "+untagged.%d.g%s" % (pieces["distance"], pieces["short"]) if pieces["dirty"]: rendered += ".dirty" return rendered @@ -1753,11 +1781,13 @@ def render_git_describe_long(pieces: Dict[str, Any]) -> str: 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} + 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 @@ -1781,9 +1811,13 @@ def render(pieces: Dict[str, Any], style: str) -> Dict[str, Any]: else: raise ValueError("unknown style '%s'" % style) - return {"version": rendered, "full-revisionid": pieces["long"], - "dirty": pieces["dirty"], "error": None, - "date": pieces.get("date")} + return { + "version": rendered, + "full-revisionid": pieces["long"], + "dirty": pieces["dirty"], + "error": None, + "date": pieces.get("date"), + } class VersioneerBadRootError(Exception): @@ -1806,8 +1840,9 @@ def get_versions(verbose: bool = False) -> Dict[str, Any]: handlers = HANDLERS.get(cfg.VCS) assert handlers, "unrecognized VCS '%s'" % cfg.VCS verbose = verbose or bool(cfg.verbose) # `bool()` used to avoid `None` - assert cfg.versionfile_source is not None, \ - "please set versioneer.versionfile_source" + assert ( + cfg.versionfile_source is not None + ), "please set versioneer.versionfile_source" assert cfg.tag_prefix is not None, "please set versioneer.tag_prefix" versionfile_abs = os.path.join(root, cfg.versionfile_source) @@ -1861,9 +1896,13 @@ def get_versions(verbose: bool = False) -> Dict[str, Any]: if verbose: print("unable to compute version") - return {"version": "0+unknown", "full-revisionid": None, - "dirty": None, "error": "unable to compute version", - "date": None} + return { + "version": "0+unknown", + "full-revisionid": None, + "dirty": None, + "error": "unable to compute version", + "date": None, + } def get_version() -> str: @@ -1916,6 +1955,7 @@ def run(self) -> None: print(" date: %s" % vers.get("date")) if vers["error"]: print(" error: %s" % vers["error"]) + cmds["version"] = cmd_version # we override "build_py" in setuptools @@ -1937,8 +1977,8 @@ def run(self) -> None: # but the build_py command is not expected to copy any files. # we override different "build_py" commands for both environments - if 'build_py' in cmds: - _build_py: Any = cmds['build_py'] + if "build_py" in cmds: + _build_py: Any = cmds["build_py"] else: from setuptools.command.build_py import build_py as _build_py @@ -1955,14 +1995,14 @@ def run(self) -> None: # now locate _version.py in the new build/ directory and replace # it with an updated value if cfg.versionfile_build: - target_versionfile = os.path.join(self.build_lib, - cfg.versionfile_build) + target_versionfile = os.path.join(self.build_lib, cfg.versionfile_build) print("UPDATING %s" % target_versionfile) write_to_version_file(target_versionfile, versions) + cmds["build_py"] = cmd_build_py - if 'build_ext' in cmds: - _build_ext: Any = cmds['build_ext'] + if "build_ext" in cmds: + _build_ext: Any = cmds["build_ext"] else: from setuptools.command.build_ext import build_ext as _build_ext @@ -1982,19 +2022,22 @@ def run(self) -> None: # it with an updated value if not cfg.versionfile_build: return - target_versionfile = os.path.join(self.build_lib, - cfg.versionfile_build) + target_versionfile = os.path.join(self.build_lib, cfg.versionfile_build) if not os.path.exists(target_versionfile): - print(f"Warning: {target_versionfile} does not exist, skipping " - "version update. This can happen if you are running build_ext " - "without first running build_py.") + print( + f"Warning: {target_versionfile} does not exist, skipping " + "version update. This can happen if you are running build_ext " + "without first running build_py." + ) return print("UPDATING %s" % target_versionfile) write_to_version_file(target_versionfile, versions) + cmds["build_ext"] = cmd_build_ext if "cx_Freeze" in sys.modules: # cx_freeze enabled? from cx_Freeze.dist import build_exe as _build_exe # type: ignore + # nczeczulin reports that py2exe won't like the pep440-style string # as FILEVERSION, but it can be used for PRODUCTVERSION, e.g. # setup(console=[{ @@ -2015,17 +2058,21 @@ def run(self) -> None: os.unlink(target_versionfile) with open(cfg.versionfile_source, "w") as f: LONG = LONG_VERSION_PY[cfg.VCS] - f.write(LONG % - {"DOLLAR": "$", - "STYLE": cfg.style, - "TAG_PREFIX": cfg.tag_prefix, - "PARENTDIR_PREFIX": cfg.parentdir_prefix, - "VERSIONFILE_SOURCE": cfg.versionfile_source, - }) + f.write( + LONG + % { + "DOLLAR": "$", + "STYLE": cfg.style, + "TAG_PREFIX": cfg.tag_prefix, + "PARENTDIR_PREFIX": cfg.parentdir_prefix, + "VERSIONFILE_SOURCE": cfg.versionfile_source, + } + ) + cmds["build_exe"] = cmd_build_exe del cmds["build_py"] - if 'py2exe' in sys.modules: # py2exe enabled? + if "py2exe" in sys.modules: # py2exe enabled? try: from py2exe.setuptools_buildexe import py2exe as _py2exe # type: ignore except ImportError: @@ -2044,18 +2091,22 @@ def run(self) -> None: os.unlink(target_versionfile) with open(cfg.versionfile_source, "w") as f: LONG = LONG_VERSION_PY[cfg.VCS] - f.write(LONG % - {"DOLLAR": "$", - "STYLE": cfg.style, - "TAG_PREFIX": cfg.tag_prefix, - "PARENTDIR_PREFIX": cfg.parentdir_prefix, - "VERSIONFILE_SOURCE": cfg.versionfile_source, - }) + f.write( + LONG + % { + "DOLLAR": "$", + "STYLE": cfg.style, + "TAG_PREFIX": cfg.tag_prefix, + "PARENTDIR_PREFIX": cfg.parentdir_prefix, + "VERSIONFILE_SOURCE": cfg.versionfile_source, + } + ) + cmds["py2exe"] = cmd_py2exe # sdist farms its file list building out to egg_info - if 'egg_info' in cmds: - _egg_info: Any = cmds['egg_info'] + if "egg_info" in cmds: + _egg_info: Any = cmds["egg_info"] else: from setuptools.command.egg_info import egg_info as _egg_info @@ -2068,7 +2119,7 @@ def find_sources(self) -> None: # Modify the filelist and normalize it root = get_root() cfg = get_config_from_root(root) - self.filelist.append('versioneer.py') + self.filelist.append("versioneer.py") if cfg.versionfile_source: # There are rare cases where versionfile_source might not be # included by default, so we must be explicit @@ -2081,18 +2132,21 @@ def find_sources(self) -> None: # We will instead replicate their final normalization (to unicode, # and POSIX-style paths) from setuptools import unicode_utils - normalized = [unicode_utils.filesys_decode(f).replace(os.sep, '/') - for f in self.filelist.files] - manifest_filename = os.path.join(self.egg_info, 'SOURCES.txt') - with open(manifest_filename, 'w') as fobj: - fobj.write('\n'.join(normalized)) + normalized = [ + unicode_utils.filesys_decode(f).replace(os.sep, "/") + for f in self.filelist.files + ] + + manifest_filename = os.path.join(self.egg_info, "SOURCES.txt") + with open(manifest_filename, "w") as fobj: + fobj.write("\n".join(normalized)) - cmds['egg_info'] = cmd_egg_info + cmds["egg_info"] = cmd_egg_info # we override different "sdist" commands for both environments - if 'sdist' in cmds: - _sdist: Any = cmds['sdist'] + if "sdist" in cmds: + _sdist: Any = cmds["sdist"] else: from setuptools.command.sdist import sdist as _sdist @@ -2114,8 +2168,10 @@ def make_release_tree(self, base_dir: str, files: List[str]) -> None: # updated value target_versionfile = os.path.join(base_dir, cfg.versionfile_source) print("UPDATING %s" % target_versionfile) - write_to_version_file(target_versionfile, - self._versioneer_generated_versions) + write_to_version_file( + target_versionfile, self._versioneer_generated_versions + ) + cmds["sdist"] = cmd_sdist return cmds @@ -2175,11 +2231,9 @@ def do_setup() -> int: root = get_root() try: cfg = get_config_from_root(root) - except (OSError, configparser.NoSectionError, - configparser.NoOptionError) as e: + except (OSError, configparser.NoSectionError, configparser.NoOptionError) as e: if isinstance(e, (OSError, configparser.NoSectionError)): - print("Adding sample versioneer config to setup.cfg", - file=sys.stderr) + print("Adding sample versioneer config to setup.cfg", file=sys.stderr) with open(os.path.join(root, "setup.cfg"), "a") as f: f.write(SAMPLE_CONFIG) print(CONFIG_ERROR, file=sys.stderr) @@ -2188,15 +2242,18 @@ def do_setup() -> int: print(" creating %s" % cfg.versionfile_source) with open(cfg.versionfile_source, "w") as f: LONG = LONG_VERSION_PY[cfg.VCS] - f.write(LONG % {"DOLLAR": "$", - "STYLE": cfg.style, - "TAG_PREFIX": cfg.tag_prefix, - "PARENTDIR_PREFIX": cfg.parentdir_prefix, - "VERSIONFILE_SOURCE": cfg.versionfile_source, - }) - - ipy = os.path.join(os.path.dirname(cfg.versionfile_source), - "__init__.py") + f.write( + LONG + % { + "DOLLAR": "$", + "STYLE": cfg.style, + "TAG_PREFIX": cfg.tag_prefix, + "PARENTDIR_PREFIX": cfg.parentdir_prefix, + "VERSIONFILE_SOURCE": cfg.versionfile_source, + } + ) + + ipy = os.path.join(os.path.dirname(cfg.versionfile_source), "__init__.py") maybe_ipy: Optional[str] = ipy if os.path.exists(ipy): try: From 845ca7b7672edde04c7058d1fe3ffdea9839148b Mon Sep 17 00:00:00 2001 From: Lester Hedges Date: Wed, 5 Jun 2024 11:48:05 +0100 Subject: [PATCH 2/3] Remove redundant section on ORCA path precedence. --- README.md | 7 ------- 1 file changed, 7 deletions(-) diff --git a/README.md b/README.md index fd141c8..2d37ac2 100644 --- a/README.md +++ b/README.md @@ -382,12 +382,5 @@ retries.) By default, the client tries will try to connect 100 times. If this is unsuitable for your setup, then the number of attempts can be configured using the `EMLE_RETRIES` environment variable. -If you are trying to use the [ORCA](https://orcaforum.kofo.mpg.de/index.php) backend in an HPC environment then you'll -need to make sure that the _fake_ `orca` executable takes precendence in the -`PATH` set within your batch script, e.g. by making sure that you source the -`emle` conda environment _after_ loading the `orca` module. It is also important -to make sure that the `emle` environment isn't active when submitting jobs, -since the `PATH` won't be updated correctly within the batch script. - When performing interpolation it is currently not possible to use AMBER force fields with CMAP terms due to a memory deallocation bug in `pysander`. From c9fc19bcb07d76ba945830f741d7f389b9573937 Mon Sep 17 00:00:00 2001 From: Lester Hedges Date: Wed, 5 Jun 2024 11:49:24 +0100 Subject: [PATCH 3/3] Fix ORCA backend when using Sire interface. --- emle/calculator.py | 96 +++++++++++++++++++++++++++++++++++----------- 1 file changed, 74 insertions(+), 22 deletions(-) diff --git a/emle/calculator.py b/emle/calculator.py index 644b80d..75e8f11 100644 --- a/emle/calculator.py +++ b/emle/calculator.py @@ -503,7 +503,24 @@ def __init__( orca_template: str The path to a template ORCA input file. This is required when using - the ORCA backend when using emle-engine with Sire. + the ORCA backend when using emle-engine with Sire. This should be a + full template, including the charge and multiplicity of the QM region, + along with a placeholder name for the xyz file that will be replaced + with the file generated at runtime, e.g.: + + %pal nprocs 4 end + !BLYP 6-31G* verytightscf + %method + grid 4 + finalgrid 6 + end + %scf + maxiter 100 + end + %MaxCore 1024 + ! ENGRAD + ! Angs NoUseSym + *xyzfile 0 1 inpfile.xyz energy_frequency: int The frequency of logging energies to file. If 0, then no energies are @@ -1095,7 +1112,7 @@ def __init__( self._save_settings = save_settings if orca_template is not None: - if not isinstance(template, str): + if not isinstance(orca_template, str): msg = "'orca_template' must be of type 'str'" _logger.error(msg) raise TypeError(msg) @@ -1739,7 +1756,7 @@ def _sire_callback(self, atomic_numbers, charges_mm, xyz_qm, xyz_mm): # ORCA. elif self._backend == "orca": try: - E_vac, grad_vac = self._run_orca(orca_input, xyz_file_qm) + E_vac, grad_vac = self._run_orca(elements=elements, xyz_qm=xyz_qm) except Exception as e: msg = ( f"Failed to calculate in vacuo energies using ORCA backend: {e}" @@ -2826,9 +2843,7 @@ def _run_deepmd(self, xyz, elements): grad_mean[0] * _EV_TO_HARTREE * _BOHR_TO_ANGSTROM, ) - def _run_orca( - self, orca_input=None, xyz_file_qm=None, atomic_numbers=None, xyz_qm=None - ): + def _run_orca(self, orca_input=None, xyz_file_qm=None, elements=None, xyz_qm=None): """ Internal function to compute in vacuo energies and gradients using ORCA. @@ -2837,10 +2852,18 @@ def _run_orca( ---------- orca_input: str - The path to the ORCA input file. + The path to the ORCA input file. (Used with the sander interface.) xyz_file_qm: str - The path to the xyz coordinate file for the QM region. + The path to the xyz coordinate file for the QM region. (Used with the + sander interface.) + + elements: [str] + The list of elements. (Used with the Sire interface.) + + xyz_qm: numpy.array + The coordinates of the QM region in Angstrom. (Used with the Sire + interface.) Returns ------- @@ -2862,10 +2885,12 @@ def _run_orca( if xyz_file_qm is not None and not _os.path.isfile(xyz_file_qm): raise IOError(f"Unable to locate the ORCA QM xyz file: {xyz_file_qm}") - if atomic_numbers is not None and not isinstance(atomic_numbers, _np.ndarray): - raise TypeError("'atomic_numbers' must be of type 'numpy.ndarray'") - if atomic_numbers is not None and atomic_numbers.dtype != _np.int64: - raise TypeError("'atomic_numbers' must have dtype 'int'.") + if elements is not None and not isinstance(elements, (list, tuple)): + raise TypeError("'elements' must be of type 'list' or 'tuple'.") + if elements is not None and not all( + isinstance(element, str) for element in elements + ): + raise TypeError("'elements' must be a 'list' of 'str' types.") if xyz_qm is not None and not isinstance(xyz_qm, _np.ndarray): raise TypeError("'xyz_qm' must be of type 'numpy.ndarray'") @@ -2875,15 +2900,17 @@ def _run_orca( # ORCA input files take precedence. is_orca_input = True if orca_input is None or xyz_file_qm is None: - if atomic_numbers is None: - raise ValueError("No atomic numbers specified!") + if elements is None: + raise ValueError("No elements specified!") if xyz_qm is None: raise ValueError("No QM coordinates specified!") is_orca_input = False if self._orca_template is None: - raise ValueError("No ORCA template file specified!") + raise ValueError( + "No ORCA template file specified. Use the 'orca_template' keyword." + ) fd_orca_input, orca_input = _tempfile.mkstemp( prefix="orc_job_", suffix=".inp", text=True @@ -2892,19 +2919,44 @@ def _run_orca( prefix="inpfile_", suffix=".xyz", text=True ) - # Copy the template file. - _shutil.copyfile(self._orca_template, orca_input) + # Parse the ORCA template file. Here we exclude the *xyzfile line, + # which will be replaced later using the correct path to the QM + # coordinate file that is written. + is_xyzfile = False + lines = [] + with open(self._orca_template, "r") as f: + for line in f: + if "*xyzfile" in line: + is_xyzfile = True + else: + lines.append(line) - # Add the QM coordinate file path. + if not is_xyzfile: + raise ValueError("ORCA template file doesn't contain *xyzfile line!") + + # Try to extract the charge and spin multiplicity from the line. + try: + _, charge, mult, _ = line.split() + except: + raise ValueError( + "Unable to parse charge and spin multiplicity from ORCA template file!" + ) + + # Write the ORCA input file. with open(orca_input, "w") as f: - f.write(f'*xyzfile "{_os.path.basename(xyz_file_qm)}"\n') + for line in lines: + f.write(line) + + # Add the QM coordinate file path. + with open(orca_input, "a") as f: + f.write(f"*xyzfile {charge} {mult} {_os.path.basename(xyz_file_qm)}\n") # Write the xyz input file. with open(xyz_file_qm, "w") as f: - f.write(f"{len(atomic_numbers):5d}\n\n") - for num, xyz in zip(atomic_numbers, xyz_qm): + f.write(f"{len(elements):5d}\n\n") + for elem, xyz in zip(elements, xyz_qm): f.write( - f"{num:3d} {xyz[0]:21.17f} {xyz[1]:21.17f} {xyz[2]:21.17f}\n" + f"{elem:<3s} {xyz[0]:20.16f} {xyz[1]:20.16f} {xyz[2]:20.16f}\n" ) # Create a temporary working directory.