Merge pull request #248 from alchem0x2A/master

Author: phanish-suryanarayana

.github/workflows/build-test.yml

@@ -29,7 +29,7 @@ jobs:
     - name: Install SPARC-X-API stable version for docparser
       run: |
         mamba install -c conda-forge pip setuptools
-        pip install git+https://github.com/SPARC-X/SPARC-X-API.git@v1.0.5
+        pip install git+https://github.com/SPARC-X/SPARC-X-API.git@v1.1.0
     - name: Convert parameters.json
       run: |
         python -m sparc.docparser --include-subdirs doc/.LaTeX

.github/workflows/update-doc-pdf.yml

@@ -34,7 +34,7 @@ jobs:
     - name: Install SPARC-X-API stable version for docparser
       run: |
         mamba install -c conda-forge pip setuptools
-        pip install git+https://github.com/SPARC-X/SPARC-X-API.git@v1.0.5
+        pip install git+https://github.com/SPARC-X/SPARC-X-API.git@v1.1.0
     - name: Convert parameters.json
       run: |
         python -m sparc.docparser --include-subdirs doc/.LaTeX

ChangeLog

@@ -2,6 +2,12 @@
 -Date
 -Name
 -changes
+--------------
+June 17, 2025
+Name: Tian Tian
+Changes: src/energy.c, CI workflows 
+1. Fix compilation error with CBLAS in CI workflow
+2. Bump stable API version in CI workflow to v1.1.0	
 
 --------------
 June 17, 2025

doc/.LaTeX/System.tex

@@ -1087,6 +1087,7 @@
 
 \begin{block}{Example}
 \texttt{HUBBARD: \\}
+  
 % \texttt{U\_ATOM\_TYPE: Ni \\}
 % \texttt{U\_VAL:} 0 0 0.05 0 \\
 \end{block}
@@ -1157,4 +1158,4 @@
 \end{block}
 
 \end{frame}
-%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

src/energy.c

@@ -25,6 +25,13 @@
 #include "sqEnergy.h"
 #include "occupationMatrix.h"
 
+#ifdef USE_MKL
+    #include <mkl.h>
+#else
+    #include <cblas.h>
+    #include <lapacke.h>
+#endif
+
 #define TEMP_TOL (1e-14)