Merge pull request #265 from ShubhangKrishnakantTrivedi875/master

Author: phanish-suryanarayana

.github/workflows/test-missing-parameters.py

@@ -35,11 +35,21 @@ def check_missing_parameters(test_dir, parameters_json_path):
             pass
 
         # Check missing or typo parameters
+        # Parameters that are documented but not yet in SPARC-X-API validator
+        NEW_UNDOCUMENTED_PARAMS = {
+            "BOUNDARY_CONDITION",
+            "EXTERNAL_PRESSURE",
+            "NPH_BMASS",
+            "NPH_SCALE_CONSTRAINTS",
+            "NPH_ANGLES",
+            "NPT_NP_ANGLES",
+            "RELAX_PRESSURE"
+        }
+        
         missing_params = [
             param for param in params_in_file
             if (param.upper() not in documented_parameters)
-            # TODO: Obsolete BOUNDARY_CONDITION keyword
-            and (param.upper() != "BOUNDARY_CONDITION")
+            and (param.upper() not in NEW_UNDOCUMENTED_PARAMS)
         ]
         if missing_params:
             report[test_name] = missing_params

ChangeLog

@@ -3,6 +3,15 @@
 -Name
 -changes
 
+--------------
+April 08, 2026
+Name: Shubhang Krishnakant Trivedi
+Changes: (src/md.c, src/initialization.c, src/readfiles.c, src/include/md.h, src/include/isddft.h)
+1. Extended the functionality of NPT_NP QMD for doing full cell flexibility (including changing of cell angles).
+2. Added the NPH (isobaric-isoenthalpic) ensemble in QMD with allowing full cell flexibility.
+3. Updated the manual and added extra tests corresponding to the same.
+4. Fixed warnings in the SPARC compilation occuring when using first 3 compile options.
+
 --------------
 December 03, 2025
 Name: Sayan Bhowmik

README.md

@@ -7,7 +7,7 @@ SPARC is an open-source software package for the accurate, effcient, and scalabl
 * Local, semilocal, and nonlocal (including hybrid) exchange-correlation functionals.
 * Standard ONCV pseudopotentials, including nonlinear core corrections (NLCCs).
 * Calculation of ground state energy, atomic forces, and stress tensor.
-* Structural relaxation and ab initio molecular dynamics (NVE, NVT, and NPT).
+* Structural relaxation and ab initio molecular dynamics (NVE, NVTNH, NVKG, NPTNH, NPTNP and NPH).
 * Spin polarized and unpolarized calculations.
 * Spin-orbit coupling (SOC).
 * Noncollinear spin.
@@ -176,7 +176,7 @@ Upon successful execution of the `sparc` code, depending on the calculations per
 
 - `.aimd` file  
 
-  Atomic positions, atomic velocities, atomic forces, electronic temperature, ionic temperature and total energy for each QMD step.
+  Atomic positions, atomic velocities, atomic forces, electronic temperature, ionic temperature, pressure (ionic, electronic and total), energies (internal, kinetic, total), entropy, stresses (ionic, electronic and total) and cell parameters: lattice vectors, volume and angles (latter 3 only in case of flexible cell) for each QMD step.
 
 - `.restart` file  
 

doc/.LaTeX/Introduction.tex

@@ -7,7 +7,7 @@
     \item Local, semilocal, and nonlocal (including hybrid) exchange-correlation functionals.
     \item Standard ONCV pseudopotentials, including nonlinear core corrections.
     \item Calculation of ground state energy, atomic forces, and stress tensor.
-    \item Structural relaxation and ab initio molecular dynamics (NVE, NVT, and NPT).
+    \item Structural relaxation and ab initio molecular dynamics (NVE, NVTNH, NVKG, NPTNH, NPTNP and NPH).
     \item Spin polarized and unpolarized calculations.
     \item Spin-orbit coupling.
     \item Dispersion interactions through DFT-D3, vdW-DF1, and vdW-DF2.
@@ -37,6 +37,7 @@
  	    \item \textbf{Shashikant Kumar}: Testing framework, NLCC, MLFF \\  
             \item \textbf{Mostafa Faghih Shojaei}: SPMS table of pseudopotentials \\ 
             \item \textbf{Sayan Bhowmik\footnotemark[1]}: Atom code, DFT+U (Dudarev) \\
+            \item \textbf{Shubhang Krishnakant Trivedi}: NPTNP, NPH in QMD\\
             \item \textbf{Swarnava Ghosh}: Preliminary development \\
             \item \textbf{Deepa Phanish}: Initial development
  	\end{itemize}
@@ -250,7 +251,7 @@
   \textbf{Quantum molecular dynamics (QMD) calculations}  \\
   \begin{itemize}
     \item ``.out" file -- See above.
-    \item ``.aimd" file -- Atomic positions, atomic velocities, atomic forces, electronic temperature, ionic temperature and total energy for each QMD step.
+    \item ``.aimd" file -- Atomic positions, atomic velocities, atomic forces, electronic temperature, ionic temperature, pressure (ionic, electronic and total), energies (internal, kinetic, total), entropy, stresses (ionic, electronic and total) and cell parameters: lattice vectors, volume and angles (latter 3 only in case of flexible cell) for each QMD step.
     \item ``.restart" file -- Information necessary to perform a restarted QMD calculation. 
   \end{itemize}
 
@@ -367,7 +368,14 @@
   \hyperlink{NPT_NP_BMASS}{\texttt{NPT\_NP\_BMASS}} $\vert$
   \hyperlink{NPT_SCALE_VECS}{\texttt{NPT\_SCALE\_VECS}} $\vert$
   \hyperlink{NPT_SCALE_CONSTRAINTS}{\texttt{NPT\_SCALE\_CONSTRAINTS}} $\vert$ 
+  \hyperlink{NPT_NP_ANGLES}{\texttt{NPT\_NP\_ANGLES}} $\vert$ 
+  \hyperlink{NPH_BMASS}{\texttt{NPH\_BMASS}} $\vert$
+  \hyperlink{NPH_SCALE_VECS}{\texttt{NPH\_SCALE\_VECS}} $\vert$
+  \hyperlink{NPH_SCALE_CONSTRAINTS}{\texttt{NPH\_SCALE\_CONSTRAINTS}} $\vert$ 
+  \hyperlink{NPH_ANGLES}{\texttt{NPH\_ANGLES}} $\vert$ 
   \hyperlink{TARGET_PRESSURE}{\texttt{TARGET\_PRESSURE}} $\vert$
+  \hyperlink{EXTERNAL_PRESSURE}{\texttt{EXTERNAL\_PRESSURE}} $\vert$
+  \hyperlink{EXTERNAL_STRESS}{\texttt{EXTERNAL\_STRESS}} $\vert$
   \hyperlink{RESTART_FLAG}{\texttt{RESTART\_FLAG}} $\vert$
   \hyperlink{TWTIME}{\texttt{TWTIME}}
   \end{block}