Merge branch 'release/0.18.0'

CHANGELOG.md

@@ -5,6 +5,51 @@ The format is based on [Keep a Changelog](http://keepachangelog.com/en/1.0.0/).
 
 ## Unreleased
 
+## [0.18.0] - 2023-01-11
+
+### Added
+
+- `gimme scan` and `gimme maelstrom` now accept a random seed for (most) operations
+  - for (optimal) deterministic behaviour, delete the cache and then run the command with a seed 
+- `Scanner` now accepts a `np.random.RandomState` and `progress` on init.
+  - `progress=None` (the default) should print progress bars to the command line only, not to file.
+- `Scanner.set_genome` now accepts the optional argument `genomes_dir`
+- `gimmemotifs.maelstrom.Moap.create` now accepts a `np.random.RandomState`.
+- `gimmemotifs.maelstrom.run_maelstrom` now accepts a `np.random.RandomState`.
+
+### Changed
+
+- `gimme diff` (`diff_plot()` to be exact) will now print to stdout, like all other functions
+- now using the logger instead of print/sys.stderr.write in many more places
+- string formatting now (mostly) done with f-strings
+- refactored Fasta class
+- split `scanner.py` into 3 submodules:
+  - `scanner/__init__.py` with the exported functions
+  - `scanner/base.py` with the Scanner class
+  - `scanner/utils.py` with the rest
+- `gimmemotifs/maelstrom.py` renamed to `gimmemotifs/maelstrom/_init__.py`
+  - `rank.py` and `moap.py` are now submodules of maelstrom.
+
+### Fixed
+
+- `gimme maelstrom` works with or without xgboost (but will give a warning without xgboost) 
+- fixed warning "in validate_matrix(): Row sums in df are not close to 1. Reormalizing rows..."
+- fixed multiprocess.Pool Warnings
+- fixed a pandas copywarning (in `gc_bin_bedfile()` to be exact)
+- fixed warnings when leaving files open
+- fixed deprecation warning in maelstrom (and in tests)
+- fixed futurewarning in report.py 
+- silence warnings from external tools in motif prediction (`pp_predict_motifs()` to be exact)
+- updated last references from `Motif.pwm_scan` and `Motif.pwm_scan_all` to `Motif.scan` and `Motif.scan_all` respectively
+- typo in `gimme motifs` output ("%matches background" to "% matches background")
+- `Scanner` now uses a cheaper method to determine a genome's identity 
+  - (filesize + name instead of the md5sum of the whole genome's contents)
+- `gimme motifs` gives an informative error when `fraction` is not within 0-1.
+- `gimme threshold` works again
+
+### Removed
+
+- removed old python2 code (scanning with MOODS & import shenanigans)
 
 ## [0.17.2] - 2022-10-12
 

compile_externals.py

@@ -1,7 +1,7 @@
-import sys
 import os
-from subprocess import Popen, PIPE
+import sys
 from distutils import log
+from subprocess import PIPE, Popen
 
 
 def compile_simple(name, src_dir="src"):
@@ -23,37 +23,35 @@ def compile_simple(name, src_dir="src"):
     except Exception:
         return
 
-    Popen(
-        [gcc, "-o%s" % name, "%s.c" % name, "-lm"], cwd=path, stdout=PIPE
-    ).communicate()
+    Popen([gcc, f"-o{name}", f"{name}.c", "-lm"], cwd=path, stdout=PIPE).communicate()
     if os.path.exists(os.path.join(path, name)):
         return True
 
 
-def compile_configmake(name, binary, configure=True, src_dir="src"):
-    path = os.path.join(src_dir, "%s" % name)
-
-    if not os.path.exists(path):
-        return
-
-    if configure:
-        Popen(
-            ["chmod", "+x", "./configure"], cwd=path, stdout=PIPE, stderr=PIPE
-        ).communicate()
-        stdout, stderr = Popen(
-            ["./configure"], cwd=path, stdout=PIPE, stderr=PIPE
-        ).communicate()
-        print(stdout)
-        print(stderr)
-
-    stdout, stderr = Popen(
-        ["make -j 4"], cwd=path, stdout=PIPE, stderr=PIPE, shell=True
-    ).communicate()
-    print(stdout)
-    print(stderr)
-
-    if os.path.exists(os.path.join(path, binary)):
-        return True
+# def compile_configmake(name, binary, configure=True, src_dir="src"):
+#     path = os.path.join(src_dir, str(name))
+#
+#     if not os.path.exists(path):
+#         return
+#
+#     if configure:
+#         Popen(
+#             ["chmod", "+x", "./configure"], cwd=path, stdout=PIPE, stderr=PIPE
+#         ).communicate()
+#         stdout, stderr = Popen(
+#             ["./configure"], cwd=path, stdout=PIPE, stderr=PIPE
+#         ).communicate()
+#         print(stdout)
+#         print(stderr)
+#
+#     stdout, stderr = Popen(
+#         ["make -j 4"], cwd=path, stdout=PIPE, stderr=PIPE, shell=True
+#     ).communicate()
+#     print(stdout)
+#     print(stderr)
+#
+#     if os.path.exists(os.path.join(path, binary)):
+#         return True
 
 
 def print_result(result):
@@ -63,10 +61,7 @@ def print_result(result):
         log.info("... ok")
 
 
-def compile_all(prefix=None, src_dir="src"):
-    # are we in the conda build environment?
-    conda_build = os.environ.get("CONDA_BUILD")
-
+def compile_all(src_dir="src"):
     sys.stderr.write("compiling BioProspector")
     sys.stderr.flush()
     result = compile_simple("BioProspector", src_dir=src_dir)

docs/api.rst

@@ -238,7 +238,7 @@ Now we can use this file for scanning.
     f = Fasta("test.fa")
     m = motif_from_consensus("TGAsTCA")
 
-    m.pwm_scan(f)
+    m.scan(f)
 
 .. code-block:: python
 
@@ -247,11 +247,11 @@ Now we can use this file for scanning.
 This return a dictionary with the sequence names as keys. 
 The value is a list with positions where the motif matches. 
 Here, as the AP1 motif is a palindrome, you see matches on both forward and reverse strand. 
-This is more clear when we use ``pwm_scan_all()`` that returns position, score and strand for every match.
+This is more clear when we use ``scan_all()`` that returns position, score and strand for every match.
 
 .. code-block:: python
 
-    m.pwm_scan_all(f)
+    m.scan_all(f)
 
 .. code-block:: python
 
@@ -267,7 +267,7 @@ Use ``scan_rc=False`` to only scan the forward orientation.
 
 .. code-block:: python
 
-    m.pwm_scan_all(f, nreport=1, scan_rc=False)
+    m.scan_all(f, nreport=1, scan_rc=False)
     
 .. code-block:: python
 
@@ -295,7 +295,7 @@ If you only want the best match per sequence, is a utility function called ``sca
     result = scan_to_best_match("test.fa", motifs)
     for motif, matches in result.items():
         for match in matches:
-            print("{}\t{}\t{}".format(motif, match[1], match[0]))
+            print(f"{motif}\t{match[1]}\t{match[0]}")
     
 .. code-block:: python
 

docs/conf.py

@@ -12,13 +12,13 @@
 
 import os
 import sys
-import mock
 
+import mock  # noqa: available on readthedocs
 
-sys.path.insert(0, os.path.abspath('..'))
+sys.path.insert(0, os.path.abspath(".."))
 # c_metrics is created, but rtd can't find it for some reason
 # to fix this we do a mock import
-MOCK_MODULES = ['gimmemotifs.c_metrics']
+MOCK_MODULES = ["gimmemotifs.c_metrics"]
 for mod_name in MOCK_MODULES:
     sys.modules[mod_name] = mock.Mock()
 
@@ -30,9 +30,9 @@
 
 # -- Project information -----------------------------------------------------
 
-project = 'GimmeMotifs'
-copyright = '2022, Simon van Heeringen, licensed under CC BY 4.0'
-author = 'Simon van Heeringen, Siebren Frölich, Maarten van der Sande'
+project = "GimmeMotifs"
+copyright = "2022, Simon van Heeringen, licensed under CC BY 4.0"
+author = "Simon van Heeringen, Siebren Frölich, Maarten van der Sande"
 
 # Major, minor and hotfix versions
 version = __version__.split("+")[0]
@@ -46,20 +46,20 @@
 # extensions coming with Sphinx (named 'sphinx.ext.*') or your custom
 # ones.
 extensions = [
-    'sphinx.ext.autodoc',  # automatic documentation from docstrings
-    'sphinx.ext.coverage',  # gather documentation coverage stats
-    'sphinx.ext.napoleon',  # recognize numpy & google style docstrings
-    'sphinx.ext.autosummary',  # Create neat summary tables
+    "sphinx.ext.autodoc",  # automatic documentation from docstrings
+    "sphinx.ext.coverage",  # gather documentation coverage stats
+    "sphinx.ext.napoleon",  # recognize numpy & google style docstrings
+    "sphinx.ext.autosummary",  # Create neat summary tables
     # 'numpydoc',
 ]
 
 # Add any paths that contain templates here, relative to this directory.
-templates_path = ['_templates']
+templates_path = ["_templates"]
 
 # List of patterns, relative to source directory, that match files and
 # directories to ignore when looking for source files.
 # This pattern also affects html_static_path and html_extra_path.
-exclude_patterns = ['_build', 'Thumbs.db', '.DS_Store']
+exclude_patterns = ["_build", "Thumbs.db", ".DS_Store"]
 
 
 # -- Options for HTML output -------------------------------------------------
@@ -72,7 +72,7 @@
 # Add any paths that contain custom static files (such as style sheets) here,
 # relative to this directory. They are copied after the builtin static files,
 # so a file named "default.css" will overwrite the builtin "default.css".
-html_static_path = ['_static']
+html_static_path = ["_static"]
 
 
 # -- Extension configuration -------------------------------------------------

docs/notebooks/api_examples.ipynb

@@ -387,7 +387,7 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "To convert a motif to an image, use `to_img()`. Supported formats are png, ps and pdf."
+    "To convert a motif to an image, use `plot_logo()`. Supported formats are png, ps and pdf."
    ]
   },
   {
@@ -397,7 +397,7 @@
    "outputs": [],
    "source": [
     "m = motif_from_consensus(\"NTGASTCAN\")\n",
-    "m.to_img(\"ap1.png\", fmt=\"png\")"
+    "m.plot_logo(\"ap1.png\", fmt=\"png\")"
    ]
   },
   {
@@ -465,14 +465,14 @@
     "f = Fasta(\"test.small.fa\")\n",
     "m = motif_from_consensus(\"TGAsTCA\")\n",
     "\n",
-    "m.pwm_scan(f)"
+    "m.scan(f)"
    ]
   },
   {
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "This return a dictionary with the sequence names as keys. The value is a list with positions where the motif matches. Here, as the AP1 motif is a palindrome, you see matches on both forward and reverse strand. This is more clear when we use `pwm_scan_all()` that returns position, score and strand for every match."
+    "This return a dictionary with the sequence names as keys. The value is a list with positions where the motif matches. Here, as the AP1 motif is a palindrome, you see matches on both forward and reverse strand. This is more clear when we use `scan_all()` that returns position, score and strand for every match."
    ]
   },
   {
@@ -497,7 +497,7 @@
     }
    ],
    "source": [
-    "m.pwm_scan_all(f)"
+    "m.scan_all(f)"
    ]
   },
   {
@@ -526,7 +526,7 @@
     }
    ],
    "source": [
-    "m.pwm_scan_all(f, nreport=1, scan_rc=False)"
+    "m.scan_all(f, nreport=1, scan_rc=False)"
    ]
   },
   {

docs/release_checklist.md

@@ -4,26 +4,39 @@ This is mainly for personal use at the moment.
 
 ## 
 
-1. Create release candidate with `git flow`.
 
-```
-$ git flow release start ${new_version} 
+1. Make sure all tests pass.
+
+```shell
+mamba env update -f environment.yml
+pytest -vvv
 ```
 
-2. Update version in `gimmemotifs/config.py`
+2. Create release candidate with `git flow`:
+
+```shell
+new_version=0.0.0
+echo ${new_version}
+
+git flow release start ${new_version}
+```
 
 3. Make sure `CHANGELOG.md` is up-to-date.
 
+    * add the new version & date to the header
+    * link to the diff in the footer
+    * add & commit the changes, but do not push
+
 4. Test install using pip in fresh conda environment
 
+```shell
+python setup.py sdist
+mamba create -n test python=3.9 pytest
+mamba activate test
+pip install dist/gimmemotifs*.tar.gz
+pytest -vvv
 ```
-$ cd ${test_dir} 	# Not the gimmemotifs git directory
-$ conda create -n testenv python=3 --file requirements.yaml
-$ conda activate testenv
-$ pip install -e git+https://github.com/simonvh/gimmemotifs.git@release/${version}#egg=gimmemotifs
-$ cd src/gimmemotifs
-$ python run_tests.py
-```
+
 5. Upload to pypi testing server
 
 ```
@@ -37,20 +50,27 @@ $ twine upload -r testpypi dist/gimmemotifs-${version}.tar.gz
 
 6. Finish release
 
+```shell
+git flow release finish ${new_version}
 ```
-$ git flow release finish ${version}
-```
 
-7. Upload to PyPi.
 
+7. Push everything to github, including tags:
+
+```shell
+git push --follow-tags origin develop master
 ```
-$ python setup.py sdist
-$ twine upload dist/gimmemotifs-${version}.tar.gz
+
+8. Upload to PyPi.
+
+```shell
+python setup.py sdist
+twine upload dist/gimmemotifs-${new_version}.tar.gz
 ```
 
-8. Finalize the release on Github.
+9. Finalize the release on Github.
 
 Create a release. Download the tarball and then edit the release and attach the
 tarball as binary. 
 
-8. Create bioconda package
+10. Update the Bioconda package recipe