Update_NPT_NP_dynamics_and_add_NPH_full_cell_flexibility#265
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phanish-suryanarayana merged 100 commits intoSPARC-X:masterfrom Apr 9, 2026
Merged
Update_NPT_NP_dynamics_and_add_NPH_full_cell_flexibility#265phanish-suryanarayana merged 100 commits intoSPARC-X:masterfrom
phanish-suryanarayana merged 100 commits intoSPARC-X:masterfrom
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added a function to calculate Lattice angles, reciprocal lattice vectors, etc for initial set up in NPT_NP and NPH dynamics
updated_MD
Update_NPT_NP_dynamics_and_add_NPH_full_cell_flexibility
Update_NPT_NP_dynamics_and_add_NPH_full_cell_flexibility
Update_NPT_NP_dynamics_and_add_NPH_full_cell_flexibility
Update_NPT_NP_dynamics_and_add_NPH_full_cell_flexibility
Update_NPT_NP_dynamics_and_add_NPH_full_cell_flexibility
Update_NPT_NP_dynamics_and_add_NPH_full_cell_flexibility
Update_NPT_NP_dynamics_and_add_NPH_full_cell_flexibility
Update_NPT_NP_dynamics_and_add_NPH_full_cell_flexibility
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Updated NPTNP dynamics and added NPH dynamics in md.c file. Now we have 5 tests corresponding to the same. Fixed several warnings regarding: unitialized variables, set but not used variables, unused variables, some in printing (in initialization mostly) and some MPI related warnings.