feat: change ref solvent value (#116)

ComPlat · Aug 16, 2023 · a07fb41 · a07fb41
1 parent 8623246
commit a07fb41
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Showing 8 changed files with 52 additions and 51 deletions.
diff --git a/chem_spectra/lib/converter/jcamp/ni.py b/chem_spectra/lib/converter/jcamp/ni.py
@@ -184,7 +184,6 @@ def __read_xs(self, base):  # TBD
                 end_pt = to_float(self.dic['LASTX'][idx])
             except:  # noqa
                 pass
-
 
         if self.is_em_wave and beg_pt < end_pt:
             buf = beg_pt

diff --git a/chem_spectra/lib/converter/share.py b/chem_spectra/lib/converter/share.py
@@ -186,7 +186,7 @@ def parse_solvent(base):
                 base.dic['$CSSOLVENTX'] = ['0']
                 base.solv_peaks = [(peak - delta, peak + delta)]
             elif 'chloroform-d' in orig_solv or 'cdcl3' in orig_solv:
-                peak = 7.27
+                peak = 7.26
                 delta = 0.01
                 base.dic['$CSSOLVENTNAME'] = ['Chloroform-d (s)']
                 base.dic['$CSSOLVENTVALUE'] = [str(peak)]

diff --git a/environment.yml b/environment.yml
@@ -61,48 +61,50 @@ dependencies:
   - zlib=1.2.13=h5eee18b_0
   - zstd=1.5.2=ha4553b6_0
   - pip:
-    - atomicwrites==1.3.0
-    - attrs==19.1.0
-    - cftime==1.6.2
-    - chardet==3.0.4
-    - click==8.0.0
-    - coverage==4.5.3
-    - cycler==0.10.0
-    - entrypoints==0.3
-    - flake8==3.7.7
-    - flask==2.2.3
-    - gunicorn==19.9.0
-    - idna==2.7
-    - importlib-metadata==3.6.0
-    - itsdangerous==2.0.0
-    - jinja2==3.1.2
-    - kiwisolver==1.4.4
-    - markupsafe==2.1.2
-    - matplotlib==3.0.0
-    - mccabe==0.6.1
-    - more-itertools==7.2.0
-    - netcdf4==1.5.3
-    - olefile==0.46
-    - pandas==0.23.4
-    - pathlib2==2.3.4
-    - pillow==9.3.0
-    - pluggy==0.12.0
-    - py==1.11.0
-    - pycodestyle==2.5.0
-    - pyflakes==2.1.1
-    - pymzml==2.5.2
-    - pyopenms==2.6.0
-    - pyparsing==2.4.2
-    - pytest==4.0.0
-    - python-dateutil==2.7.3
-    - pytz==2019.1
-    - regex==2019.4.9
-    - requests==2.25.0
-    - scipy==1.2.0
-    - six==1.11.0
-    - typing-extensions==4.5.0
-    - urllib3==1.26.5
-    - werkzeug==2.2.3
-    - zipp==0.5.2
-    - -e git+https://github.com/ComPlat/nmrglue.git@c5a7d4d0073fedff68808b4e9c95836a8c20413e#egg=nmrglue
+      - atomicwrites==1.3.0
+      - attrs==19.1.0
+      - cftime==1.6.2
+      - chardet==3.0.4
+      - click==8.0.0
+      - coverage==4.5.3
+      - cycler==0.10.0
+      - datetime==5.1
+      - entrypoints==0.3
+      - flake8==3.7.7
+      - flask==2.2.5
+      - gunicorn==19.9.0
+      - idna==2.7
+      - importlib-metadata==3.6.0
+      - itsdangerous==2.0.0
+      - jinja2==3.1.2
+      - kiwisolver==1.4.4
+      - markupsafe==2.1.2
+      - matplotlib==3.0.0
+      - mccabe==0.6.1
+      - more-itertools==7.2.0
+      - netcdf4==1.5.3
+      - olefile==0.46
+      - pandas==0.23.4
+      - pathlib2==2.3.4
+      - pillow==9.3.0
+      - pluggy==0.12.0
+      - py==1.11.0
+      - pycodestyle==2.5.0
+      - pyflakes==2.1.1
+      - pymzml==2.5.2
+      - pyopenms==2.6.0
+      - pyparsing==2.4.2
+      - pytest==4.0.0
+      - python-dateutil==2.7.3
+      - pytz==2019.1
+      - regex==2019.4.9
+      - requests==2.25.0
+      - scipy==1.2.0
+      - six==1.11.0
+      - typing-extensions==4.5.0
+      - urllib3==1.26.5
+      - werkzeug==2.2.3
+      - zipp==0.5.2
+      - zope-interface==6.0
+      - -e git+https://github.com/ComPlat/nmrglue.git@c5a7d4d0073fedff68808b4e9c95836a8c20413e#egg=nmrglue
 prefix: /home/eln/anaconda3/envs/chem-spectra-dev
diff --git a/setup.py b/setup.py
@@ -6,7 +6,7 @@
 
 setup(
     name='chem-spectra-app',
-    version='0.13.2',
+    version='0.13.3',
     packages=find_packages(),
     include_package_data=True,
     zip_safe=False,

diff --git a/tests/fixtures/result/edit/inherit_meta_1H b/tests/fixtures/result/edit/inherit_meta_1H
@@ -9,7 +9,7 @@
 ##MINX=-0.10814116830427345
 ##MINY=-18850.0
 ##$CSSOLVENTNAME=Chloroform-d (s)
-##$CSSOLVENTVALUE=7.27
+##$CSSOLVENTVALUE=7.26
 ##$CSSOLVENTX=3.3657939039615012
 ##NPOINTS=3
 ##PEAKTABLE= (XY..XY)

diff --git a/tests/fixtures/result/mnova/STM212_H.jcamp b/tests/fixtures/result/mnova/STM212_H.jcamp
@@ -29,7 +29,7 @@ $$ === CHEMSPECTRA PEAK TABLE EDIT ===
 ##MINX=-4.191454890929798
 ##MINY=-1.2290931152343751
 ##$CSSOLVENTNAME=Chloroform-d (s)
-##$CSSOLVENTVALUE=7.27
+##$CSSOLVENTVALUE=7.26
 ##$CSSOLVENTX=0
 ##NPOINTS=9
 ##PEAKTABLE= (XY..XY)

diff --git a/tests/fixtures/result/result_CHI-224_10.jdx b/tests/fixtures/result/result_CHI-224_10.jdx
@@ -3498,7 +3498,7 @@ $$ === CHEMSPECTRA PEAK TABLE EDIT ===
 ##MINX=-4.037843058300885
 ##MINY=6.309684932097088
 ##$CSSOLVENTNAME=Chloroform-d (s)
-##$CSSOLVENTVALUE=7.27
+##$CSSOLVENTVALUE=7.26
 ##$CSSOLVENTX=0
 ##NPOINTS=42
 ##PEAKTABLE= (XY..XY)

diff --git a/tests/fixtures/source/edit/inherit_1H.dx b/tests/fixtures/source/edit/inherit_1H.dx
@@ -4382,7 +4382,7 @@ $$ === CHEMSPECTRA PEAK ASSIGNMENTS EDIT ===
 ##MINX=-0.10814116830427345
 ##MINY=-18850.0
 ##$CSSOLVENTNAME=Chloroform-d (s)
-##$CSSOLVENTVALUE=7.27
+##$CSSOLVENTVALUE=7.26
 ##$CSSOLVENTX=3.3657939039615012
 ##NPOINTS=3
 ##PEAK ASSIGNMENTS=(XYA)