BUGFIX: Wrong k and t volcanos!

navicat_volcanic/helpers.py

@@ -102,7 +102,7 @@ def processargs(arguments):
         epilog="Remember to cite the volcanic paper: \n \nLaplaza, R., Das, S., Wodrich, M.D. et al. Constructing and interpreting volcano plots and activity maps to navigate homogeneous catalyst landscapes. Nat Protoc (2022). \nhttps://doi.org/10.1038/s41596-022-00726-2 \n \n - and enjoy!",
     )
     vbuilder.add_argument(
-        "-version", "--version", action="version", version="%(prog)s 1.2.12"
+        "-version", "--version", action="version", version="%(prog)s 1.3.0"
     )
     runmode_arg = vbuilder.add_mutually_exclusive_group()
     vbuilder.add_argument(

navicat_volcanic/plotting2d.py

@@ -362,7 +362,7 @@ def plot_2d_es_volcano(
     prevslope = 0
     prev = 0
     for i in range(ymin.shape[0]):
-        profile = dgs[i, :-1]
+        profile = dgs[i, :]
         sigmas = sigma_dgs[i]
         dgr_s = dgs[i][-1]
         ymin[i], ridmax[i], ridmin[i], diff = calc_es(profile, dgr_s, esp=True)
@@ -385,7 +385,7 @@ def plot_2d_es_volcano(
     px = np.zeros_like(d[:, 0])
     py = np.zeros_like(d[:, 0])
     for i in range(d.shape[0]):
-        profile = d[i, :-1]
+        profile = d[i, :]
         dgr_s = dgr[i]
         px[i] = X[i].reshape(-1)
         py[i] = calc_es(profile, dgr_s, esp=True)[0]
@@ -487,7 +487,7 @@ def plot_2d_k_volcano(
     prevslope = 0
     prev = 0
     for i in range(ymin.shape[0]):
-        profile = dgs[i, :-1]
+        profile = dgs[i, :]
         sigmas = sigma_dgs[i]
         dgr_s = dgs[i][-1]
         ymin[i], ridmax[i], ridmin[i], diff = calc_s_es(profile, dgr_s, esp=True)
@@ -510,7 +510,7 @@ def plot_2d_k_volcano(
     px = np.zeros_like(d[:, 0])
     py = np.zeros_like(d[:, 0])
     for i in range(d.shape[0]):
-        profile = d[i, :-1]
+        profile = d[i, :]
         dgr_s = dgr[i]
         px[i] = X[i].reshape(-1)
         py[i] = calc_s_es(profile, dgr_s, esp=True)[0]
@@ -610,7 +610,7 @@ def plot_2d_t_volcano(
     prevslope = 0
     prev = 0
     for i in range(ymin.shape[0]):
-        profile = dgs[i, :-1]
+        profile = dgs[i, :]
         sigmas = sigma_dgs[i]
         dgr_s = dgs[i][-1]
         ymin[i], ridmax[i], ridmin[i], diff = calc_s_es(profile, dgr_s, esp=True)
@@ -633,7 +633,7 @@ def plot_2d_t_volcano(
     px = np.zeros_like(d[:, 0])
     py = np.zeros_like(d[:, 0])
     for i in range(d.shape[0]):
-        profile = d[i, :-1]
+        profile = d[i, :]
         dgr_s = dgr[i]
         px[i] = X[i].reshape(-1)
         py[i] = calc_s_es(profile, dgr_s, esp=True)[0]

navicat_volcanic/plotting3d.py

@@ -258,7 +258,7 @@ def plot_3d_t_volcano(
     px = np.zeros_like(d[:, 0])
     py = np.zeros_like(d[:, 0])
     for i in range(d.shape[0]):
-        profile = d[i, :-1]
+        profile = d[i, :]
         dgr = d[i][-1]
         px[i] = X1[i]
         py[i] = X2[i]
@@ -394,7 +394,7 @@ def plot_3d_k_volcano(
     px = np.zeros_like(d[:, 0])
     py = np.zeros_like(d[:, 0])
     for i in range(d.shape[0]):
-        profile = d[i, :-1]
+        profile = d[i, :]
         px[i] = X1[i]
         py[i] = X2[i]
     x1label = f"{tag1} [kcal/mol]"
@@ -557,7 +557,7 @@ def plot_3d_es_volcano(
     px = np.zeros_like(d[:, 0])
     py = np.zeros_like(d[:, 0])
     for i in range(d.shape[0]):
-        profile = d[i, :-1]
+        profile = d[i, :]
         px[i] = X1[i]
         py[i] = X2[i]
     x1label = f"{tag1} [kcal/mol]"
@@ -727,7 +727,7 @@ def plot_3d_tof_volcano(
     px = np.zeros_like(d[:, 0])
     py = np.zeros_like(d[:, 0])
     for i in range(d.shape[0]):
-        profile = d[i, :-1]
+        profile = d[i, :]
         px[i] = X1[i]
         py[i] = X2[i]
     x1label = f"{tag1} [kcal/mol]"

pyproject.toml

@@ -4,7 +4,7 @@ build-backend = "setuptools.build_meta"
 
 [project]
 name = "navicat_volcanic"
-version = "1.2.12"
+version = "1.3.0"
 authors = [
   { name="R. Laplaza", email="rlaplaza@duck.com" },
 ]

setup.py

@@ -12,7 +12,7 @@
 setup(
     name="volcanic",
     packages=["navicat_volcanic"],
-    version="1.2.12",
+    version="1.3.0",
     description="Automated Generator of Volcano Plots",
     long_description=long_description,
     long_description_content_type="text/markdown",