Merge pull request #7 from pierre-24/upgrade_deps

Also upgrade dependencies

.github/workflows/docs.yml

@@ -10,7 +10,7 @@ jobs:
     steps:
     - uses: actions/setup-python@v2
       with:
-        python-version: 3.8
+        python-version: 3.12
     - uses: actions/checkout@master
       with:
         fetch-depth: 0

.github/workflows/tests.yml

@@ -15,7 +15,7 @@ jobs:
     strategy:
       fail-fast: false
       matrix:
-        python-version: [3.8, 3.9]
+        python-version: [3.9, '3.10', '3.11', '3.12']
 
     steps:
     - uses: actions/checkout@v2

nachos/core/making.py

@@ -1,32 +1,30 @@
 import os
 
 from prompt_toolkit import document as pt_document, prompt as prompt_pt
-from prompt_toolkit.completion import Completer, Completion
-from prompt_toolkit.contrib.completers import WordCompleter, PathCompleter
+from prompt_toolkit.completion import WordCompleter, PathCompleter, Completer, Completion
 from prompt_toolkit.validation import Validator, ValidationError
-from prompt_toolkit.contrib.validators.base import SentenceValidator
 
 from qcip_tools.chemistry_files import helpers, PropertyNotPresent, PropertyNotDefined, gaussian
 
 from nachos.core import files, CONFIG
 
 
-class SentenceValidatorWithDefault(SentenceValidator):
+class ChoicesValidator(Validator):
 
-    def __init__(self, default=None, **kwargs):
+    def __init__(self, choices=None, default=None, **kwargs):
         super().__init__(**kwargs)
 
-        self.default_sentence = default
-
-        if default is not None and default not in self.sentences:
+        if default is not None and default not in choices:
             raise ValueError('default value {} not in list'.format(default))
 
-    def validate(self, document):
+        self.choices = [] if choices is None else choices
+        self.default = default
 
-        if document.text == '' and self.default_sentence is not None:
-            document.text = self.default_sentence
-        else:
-            super().validate(document)
+    def validate(self, document):
+        if document.text == '' and self.default is not None:
+            document.text = self.default
+        elif document.text not in self.choices:
+            raise ValidationError(message='Invalid choice: {}'.format(document.text))
 
 
 class ChemistryFileValidator(Validator):
@@ -403,7 +401,7 @@ def make(self, args):
             'What flavor for you, today?',
             SetRecipeAction(recipe),
             completer=WordCompleter(words=CONFIG.keys()),
-            validator=SentenceValidatorWithDefault(sentences=CONFIG.keys())
+            validator=ChoicesValidator(choices=CONFIG.keys())
         )
 
         config = CONFIG[recipe['flavor']]
@@ -413,7 +411,7 @@ def make(self, args):
             'What type of differentiation?',
             SetRecipeAction(recipe),
             completer=WordCompleter(words=config['types']),
-            validator=SentenceValidatorWithDefault(sentences=config['types']))
+            validator=ChoicesValidator(choices=config['types']))
 
         methods = [a[0] for a in config['methods']]
         self._make_var(
@@ -422,7 +420,7 @@ def make(self, args):
             'With which method?',
             SetRecipeAction(recipe),
             completer=WordCompleter(words=methods),
-            validator=SentenceValidatorWithDefault(sentences=methods))
+            validator=ChoicesValidator(choices=methods))
 
         if recipe['method'] == 'DFT':
             self._make_var(
@@ -495,13 +493,20 @@ def make(self, args):
             SetRecipeAction(recipe),
             default=files.DEFAULT_RECIPE['name'])
 
+        # change default for type='G'
+        min_field = files.DEFAULT_RECIPE['min_field']
+        k_max = files.DEFAULT_RECIPE['k_max']
+        if recipe['type'] == 'G':
+            min_field = 0.01
+            k_max = 3
+
         self._make_var(
             args,
             'min_field',
             'Minimum field (F0)?',
             SetRecipeWithConversionAction(recipe),
-            validator=TypeFloatValidator(default=files.DEFAULT_RECIPE['min_field']),
-            default=files.DEFAULT_RECIPE['min_field'])
+            validator=TypeFloatValidator(default=min_field),
+            default=min_field)
 
         self._make_var(
             args,
@@ -516,8 +521,8 @@ def make(self, args):
             'k_max',
             'Maximum k?',
             SetRecipeWithConversionAction(recipe),
-            validator=TypeIntValidator(default=files.DEFAULT_RECIPE['k_max']),
-            default=files.DEFAULT_RECIPE['k_max'])
+            validator=TypeIntValidator(default=k_max),
+            default=k_max)
 
         self._make_var(
             args,
@@ -599,7 +604,8 @@ def _prompt_toolkit(message, validator, completer, default=None):
         v = prompt_pt(
             message='{}{} '.format(message, ' [{}]'.format(default) if default is not None else ''),
             validator=validator,
-            completer=completer
+            completer=completer,
+            validate_while_typing=False
         )
 
         if default is not None and validator is None and v == '':

pyproject.toml

@@ -6,23 +6,23 @@ authors = [
 ]
 description = "NACHOS: numerical differentiation code"
 readme = "README.md"
-requires-python = ">=3.7"
+requires-python = ">=3.9"
 classifiers = [
     "Development Status :: 3 - Alpha",
     "License :: OSI Approved :: MIT License",
     "Natural Language :: English",
     "Operating System :: OS Independent",
     "Programming Language :: Python",
-    "Programming Language :: Python :: 3.7",
-    "Programming Language :: Python :: 3.8",
     "Programming Language :: Python :: 3.9",
     "Programming Language :: Python :: 3.10",
+    "Programming Language :: Python :: 3.11",
+    "Programming Language :: Python :: 3.12",
 ]
 dependencies = [
     'pyyaml>=5.0',
     'h5py',
-    'qcip-tools @ git+https://github.com/pierre-24/[email protected].1',
-    'prompt_toolkit==1.0.15',
+    'qcip-tools @ git+https://github.com/pierre-24/[email protected].2',
+    'prompt_toolkit',
     'pandas>=1.2',
     'scipy>=1.7',
     'numpy>=1.20'

requirements.in

@@ -1,5 +1,5 @@
 -e file:.  #egg=nachos
-flake8<6.0
+flake8
 flake8-quotes
 autopep8
 sphinxcontrib-autoprogram

requirements.txt

@@ -1,142 +1,150 @@
 #
-# This file is autogenerated by pip-compile with Python 3.11
+# This file is autogenerated by pip-compile with Python 3.12
 # by the following command:
 #
 #    pip-compile requirements.in
 #
 -e file:.
     # via -r requirements.in
-alabaster==0.7.12
+alabaster==0.7.16
     # via sphinx
-autopep8==2.0.0
+autopep8==2.0.4
     # via -r requirements.in
-babel==2.11.0
+babel==2.14.0
     # via sphinx
-beautifulsoup4==4.11.1
+beautifulsoup4==4.12.2
     # via qcip-tools
 bump2version==1.0.1
     # via -r requirements.in
-certifi==2022.12.7
+certifi==2023.11.17
     # via requests
-charset-normalizer==2.1.1
+charset-normalizer==3.3.2
     # via requests
 colorama==0.4.6
     # via mendeleev
-docutils==0.17.1
+docutils==0.20.1
     # via
     #   sphinx
     #   sphinx-rtd-theme
-flake8==5.0.4
+flake8==7.0.0
     # via
     #   -r requirements.in
     #   flake8-quotes
-flake8-quotes==3.3.1
+flake8-quotes==3.3.2
     # via -r requirements.in
-greenlet==2.0.1
+greenlet==3.0.3
     # via sqlalchemy
-h5py==3.7.0
+h5py==3.10.0
     # via
     #   nachos
     #   qcip-tools
-idna==3.4
+idna==3.6
     # via requests
 imagesize==1.4.1
     # via sphinx
 jinja2==3.1.2
     # via sphinx
-markupsafe==2.1.1
+markupsafe==2.1.3
     # via jinja2
 mccabe==0.7.0
     # via flake8
-mendeleev==0.12.1
+mendeleev==0.15.0
     # via qcip-tools
-numpy==1.23.5
+numpy==1.26.3
     # via
     #   h5py
     #   mendeleev
     #   nachos
     #   pandas
     #   qcip-tools
     #   scipy
-packaging==22.0
+packaging==23.2
     # via sphinx
-pandas==1.5.2
+pandas==2.1.4
     # via
     #   mendeleev
     #   nachos
     #   qcip-tools
-pint==0.20.1
+pint==0.23
     # via qcip-tools
-prompt-toolkit==1.0.15
+prompt-toolkit==3.0.43
     # via nachos
-pycodestyle==2.9.1
+pycodestyle==2.11.1
     # via
     #   autopep8
     #   flake8
 pyfiglet==0.8.post1
     # via mendeleev
-pyflakes==2.5.0
+pyflakes==3.2.0
     # via flake8
-pygments==2.13.0
+pygments==2.17.2
     # via
     #   mendeleev
     #   sphinx
 python-dateutil==2.8.2
     # via pandas
-pytz==2022.6
-    # via
-    #   babel
-    #   pandas
-pyyaml==6.0
+pytz==2023.3.post1
+    # via pandas
+pyyaml==6.0.1
     # via nachos
-qcip-tools @ git+https://github.com/pierre-24/[email protected].1
+qcip-tools @ git+https://github.com/pierre-24/[email protected].2
     # via nachos
-requests==2.28.1
+requests==2.31.0
     # via
     #   qcip-tools
     #   sphinx
-scipy==1.9.3
+scipy==1.11.4
     # via
     #   nachos
     #   qcip-tools
 six==1.16.0
     # via
-    #   mendeleev
-    #   prompt-toolkit
     #   python-dateutil
     #   sphinxcontrib-autoprogram
 snowballstemmer==2.2.0
     # via sphinx
-soupsieve==2.3.2.post1
+soupsieve==2.5
     # via beautifulsoup4
-sphinx==5.3.0
+sphinx==7.2.6
     # via
     #   -r requirements.in
     #   sphinx-rtd-theme
+    #   sphinxcontrib-applehelp
     #   sphinxcontrib-autoprogram
-sphinx-rtd-theme==1.1.1
+    #   sphinxcontrib-devhelp
+    #   sphinxcontrib-htmlhelp
+    #   sphinxcontrib-jquery
+    #   sphinxcontrib-qthelp
+    #   sphinxcontrib-serializinghtml
+sphinx-rtd-theme==2.0.0
     # via -r requirements.in
-sphinxcontrib-applehelp==1.0.2
+sphinxcontrib-applehelp==1.0.7
     # via sphinx
-sphinxcontrib-autoprogram==0.1.7
+sphinxcontrib-autoprogram==0.1.8
     # via -r requirements.in
-sphinxcontrib-devhelp==1.0.2
+sphinxcontrib-devhelp==1.0.5
     # via sphinx
-sphinxcontrib-htmlhelp==2.0.0
+sphinxcontrib-htmlhelp==2.0.4
     # via sphinx
+sphinxcontrib-jquery==4.1
+    # via sphinx-rtd-theme
 sphinxcontrib-jsmath==1.0.1
     # via sphinx
-sphinxcontrib-qthelp==1.0.3
+sphinxcontrib-qthelp==1.0.6
     # via sphinx
-sphinxcontrib-serializinghtml==1.1.5
+sphinxcontrib-serializinghtml==1.1.9
     # via sphinx
-sqlalchemy==1.4.45
+sqlalchemy==2.0.25
     # via mendeleev
-tomli==2.0.1
-    # via autopep8
 transforms3d==0.4.1
     # via qcip-tools
-urllib3==1.26.13
+typing-extensions==4.9.0
+    # via
+    #   pint
+    #   sqlalchemy
+tzdata==2023.4
+    # via pandas
+urllib3==2.1.0
     # via requests
-wcwidth==0.2.5
+wcwidth==0.2.13
     # via prompt-toolkit