calphy 1.3.9__py3-none-any.whl → 1.3.10__py3-none-any.whl

calphy/__init__.py

@@ -4,7 +4,7 @@ from calphy.solid import Solid
 from calphy.alchemy import Alchemy
 from calphy.routines import MeltingTemp
 
-__version__ = "1.3.9"
+__version__ = "1.3.10"
 
 def addtest(a,b):
     return a+b

calphy/input.py

@@ -40,7 +40,7 @@ from pyscal3.core import structure_dict, element_dict, _make_crystal
 from ase.io import read, write
 import shutil
 
-__version__ = "1.3.9"
+__version__ = "1.3.10"
 
 def read_report(folder):
     """

calphy/integrators.py

@@ -28,7 +28,10 @@ import math
 import os
 import warnings
 from calphy.splines import splines, sum_spline1, sum_spline25, sum_spline50, sum_spline75, sum_spline100
-from scipy.integrate import cumtrapz
+try:
+    from scipy.integrate import cumtrapz
+except ImportError:
+    from scipy.integrate import cumulative_trapezoid as cumtrapz
 from tqdm import tqdm
 import pyscal3.core as pc
 from ase.io import read

calphy/scheduler.py

@@ -90,6 +90,7 @@ class SLURM:
         """
         self.queueoptions = {"scheduler": "slurm",
                              "jobname": "tis",
+                             "queuename": None,
                              "walltime": "23:59:00",
                              "memory": "3GB",
                              "cores": cores,
@@ -125,7 +126,8 @@ class SLURM:
             #write the main header options
             fout.write("#SBATCH --job-name=%s\n" %self.queueoptions["jobname"])
             fout.write("#SBATCH --time=%s\n"     %self.queueoptions["walltime"])
-            fout.write("#SBATCH --partition=%s\n"%self.queueoptions["queuename"])
+            if self.queueoptions["queuename"] is not None:
+                fout.write("#SBATCH --partition=%s\n"%self.queueoptions["queuename"])
             fout.write("#SBATCH --ntasks=%s\n"   %str(self.queueoptions["cores"]))
             fout.write("#SBATCH --mem-per-cpu=%s\n"%self.queueoptions["memory"])
             fout.write("#SBATCH --hint=%s\n"     %self.queueoptions["hint"])

{calphy-1.3.9.dist-info → calphy-1.3.10.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: calphy
-Version: 1.3.9
+Version: 1.3.10
 Summary: free energy calculation for python
 Home-page: https://github.com/ICAMS/calphy
 Author: Sarath Menon, Yury Lysogorskiy, Ralf Drautz

{calphy-1.3.9.dist-info → calphy-1.3.10.dist-info}/RECORD

@@ -1,24 +1,24 @@
-calphy/__init__.py,sha256=RKi3orWUQRK_qYHCQKFzfbyTptYDonS9673vtVdelso,233
+calphy/__init__.py,sha256=w9XLioZKvY0Z1pvwKo_2S1s8SsILErVXJOpojhsHbA4,234
 calphy/alchemy.py,sha256=epv_vJoAMVbj-S1TuPSbBGr4w_a9qEr4EIxKlgwdlSo,12893
 calphy/clitools.py,sha256=oDqaw0s-LJ7tAdW_Njk2SFljVx6K34Rs8sdMz48SNSI,4125
 calphy/composition_transformation.py,sha256=Hh240-iVGC8ATlJ3nQK757qVZIBrE2aw7dsF46mi3oo,15353
 calphy/errors.py,sha256=KN47RWTLbg1H_NZMrhCiJCbqjqJScJ1pgQAuzj1-l84,1268
 calphy/helpers.py,sha256=nj8g53H6ScohQtyV7Enzms8Rv_89PRrDDY1IHjFSZdQ,8292
-calphy/input.py,sha256=Z8h-Y3dz5HJy6eOGYffMtUV9Q-NPall8dnPiFKkXUEw,29717
-calphy/integrators.py,sha256=CcK3oqIwZ3z41v3fh3IvswY_l-ZbLRluWuDNJlXCXfg,20680
+calphy/input.py,sha256=qI8BCx_zZ_909Jaa2sxePHQDcp4oDzychVaZKfUgAVM,29718
+calphy/integrators.py,sha256=pblWLGngLgjBbHwVsjl3K7pr3eh4z3oZ261XdLlQNOA,20774
 calphy/kernel.py,sha256=rd_-EfCiBhQjkxcVaoLtVJB2_qDgS-g-dQ0BZBTJQ_A,6190
 calphy/liquid.py,sha256=a5NTAjc3VsrPBQoEMGe9O1WXfv1vxGoB0xPguf0fOyM,13762
 calphy/phase.py,sha256=ukqad4MJ-MNGiyOsq2_jntG2s10UHbJVi2Ounpg_S2U,44787
 calphy/phase_diagram.py,sha256=2EwmT_qkT5BEP6Sx0_rm09kPP2RWh5JY4sogIBK_AhA,12992
 calphy/queuekernel.py,sha256=4GMIYnjMiAPipoLNKP5noYcfeEOI_vCqm84zgokk7Xw,5321
 calphy/routines.py,sha256=W6OZEPv6HEG11EYsoIbum2WVrO3Ly36i5UWsYQ4oBdQ,17473
-calphy/scheduler.py,sha256=9p1MdMlB2QtMV6-LmjBU9E0GOxx-fdDEvAb3LOVsRPM,8468
+calphy/scheduler.py,sha256=IN8ogDedpTbZZsdpOj-hYZI05gWoD4bN7mHOb1z77Vo,8579
 calphy/solid.py,sha256=49gT0wNOP3h8lRDXarULP-bU09lIrnDCTUcyxE7X-UE,19795
 calphy/splines.py,sha256=BGwUVz_qXQxUzpUCuZo6CsELcd5JVNWzI-Ttcz22G_E,61627
 calphy/utils.py,sha256=0UpsYoxjS5N-iGs-cdm0YDMkLF8IHvKO3smXDHrj3eg,3818
-calphy-1.3.9.dist-info/LICENSE,sha256=XIHGB5RZLIhOjjoO1bPf0II-qDbjhP5Cv5HJMRE9v1g,16651
-calphy-1.3.9.dist-info/METADATA,sha256=OoDJsMjXCuKp1w4IxKX-RL9baeg3b4Co_BzHtaydQnc,4215
-calphy-1.3.9.dist-info/WHEEL,sha256=cpQTJ5IWu9CdaPViMhC9YzF8gZuS5-vlfoFihTBC86A,91
-calphy-1.3.9.dist-info/entry_points.txt,sha256=W9qq254koyWnAgo1jtfQP9bO5Q7sgZrzc8BMnfo3vf4,386
-calphy-1.3.9.dist-info/top_level.txt,sha256=w871dhMqPwgjjbifBWdkT9_aOnK1ek4Odrh8UnSG3PE,7
-calphy-1.3.9.dist-info/RECORD,,
+calphy-1.3.10.dist-info/LICENSE,sha256=XIHGB5RZLIhOjjoO1bPf0II-qDbjhP5Cv5HJMRE9v1g,16651
+calphy-1.3.10.dist-info/METADATA,sha256=-Pgiun1WuVVvcxqipSbOcN5TSr9AdYRJ_CQWpAE1KG4,4216
+calphy-1.3.10.dist-info/WHEEL,sha256=R0nc6qTxuoLk7ShA2_Y-UWkN8ZdfDBG2B6Eqpz2WXbs,91
+calphy-1.3.10.dist-info/entry_points.txt,sha256=W9qq254koyWnAgo1jtfQP9bO5Q7sgZrzc8BMnfo3vf4,386
+calphy-1.3.10.dist-info/top_level.txt,sha256=w871dhMqPwgjjbifBWdkT9_aOnK1ek4Odrh8UnSG3PE,7
+calphy-1.3.10.dist-info/RECORD,,

{calphy-1.3.9.dist-info → calphy-1.3.10.dist-info}/WHEEL

@@ -1,5 +1,5 @@
 Wheel-Version: 1.0
-Generator: setuptools (70.1.0)
+Generator: setuptools (72.1.0)
 Root-Is-Purelib: true
 Tag: py3-none-any