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Fixed terminating character issue in patch for Quantum Espresso
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Gareth Aneurin Tribello authored and Gareth Aneurin Tribello committed May 27, 2024
1 parent d4f7b55 commit 0bfbfcb
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Showing 4 changed files with 4 additions and 4 deletions.
2 changes: 1 addition & 1 deletion patches/qespresso-5.0.2.diff/PW/src/plugin_initialization.f90
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Original file line number Diff line number Diff line change
Expand Up @@ -49,7 +49,7 @@ SUBROUTINE plugin_initialization()
call plumed_f_gcmd("setPlumedDat"//char(0),"plumed.dat"//char(0))
call plumed_f_gcmd("setLogFile"//char(0),"PLUMED.OUT"//char(0))
call plumed_f_gcmd("setNatoms"//char(0),nat)
call plumed_f_gcmd("setMDEngine"//char(0),"qespresso");
call plumed_f_gcmd("setMDEngine"//char(0),"qespresso"//char(0));
call plumed_f_gcmd("setTimestep"//char(0),dt);
call plumed_f_gcmd("init"//char(0),0);

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2 changes: 1 addition & 1 deletion patches/qespresso-6.2.diff/PW/src/plugin_initialization.f90
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Original file line number Diff line number Diff line change
Expand Up @@ -49,7 +49,7 @@ SUBROUTINE plugin_initialization()
call plumed_f_gcmd("setPlumedDat"//char(0),"plumed.dat"//char(0))
call plumed_f_gcmd("setLogFile"//char(0),"PLUMED.OUT"//char(0))
call plumed_f_gcmd("setNatoms"//char(0),nat)
call plumed_f_gcmd("setMDEngine"//char(0),"qespresso");
call plumed_f_gcmd("setMDEngine"//char(0),"qespresso"//char(0));
call plumed_f_gcmd("setTimestep"//char(0),dt);
call plumed_f_gcmd("init"//char(0),0);

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2 changes: 1 addition & 1 deletion patches/qespresso-7.0.diff/PW/src/plugin_initialization.f90
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Original file line number Diff line number Diff line change
Expand Up @@ -51,7 +51,7 @@ SUBROUTINE plugin_initialization()
call plumed_f_gcmd("setPlumedDat"//char(0),"plumed.dat"//char(0))
call plumed_f_gcmd("setLogFile"//char(0),"PLUMED.OUT"//char(0))
call plumed_f_gcmd("setNatoms"//char(0),nat)
call plumed_f_gcmd("setMDEngine"//char(0),"qespresso");
call plumed_f_gcmd("setMDEngine"//char(0),"qespresso"//char(0));
call plumed_f_gcmd("setTimestep"//char(0),dt);
call plumed_f_gcmd("init"//char(0),0);

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2 changes: 1 addition & 1 deletion patches/qespresso-7.2.diff/PW/src/plugin_initialization.f90
View file
Original file line number Diff line number Diff line change
Expand Up @@ -51,7 +51,7 @@ SUBROUTINE plugin_initialization()
call plumed_f_gcmd("setPlumedDat"//char(0),"plumed.dat"//char(0))
call plumed_f_gcmd("setLogFile"//char(0),"PLUMED.OUT"//char(0))
call plumed_f_gcmd("setNatoms"//char(0),nat)
call plumed_f_gcmd("setMDEngine"//char(0),"qespresso");
call plumed_f_gcmd("setMDEngine"//char(0),"qespresso"//char(0));
call plumed_f_gcmd("setTimestep"//char(0),dt);
call plumed_f_gcmd("init"//char(0),0);

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1 comment on commit 0bfbfcb

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Found broken examples in automatic/ANGLES.tmp
Found broken examples in automatic/ANN.tmp
Found broken examples in automatic/CAVITY.tmp
Found broken examples in automatic/CLASSICAL_MDS.tmp
Found broken examples in automatic/CLUSTER_DIAMETER.tmp
Found broken examples in automatic/CLUSTER_DISTRIBUTION.tmp
Found broken examples in automatic/CLUSTER_PROPERTIES.tmp
Found broken examples in automatic/CONSTANT.tmp
Found broken examples in automatic/CONTACT_MATRIX.tmp
Found broken examples in automatic/CONTACT_MATRIX_PROPER.tmp
Found broken examples in automatic/COORDINATIONNUMBER.tmp
Found broken examples in automatic/DFSCLUSTERING.tmp
Found broken examples in automatic/DISTANCE_FROM_CONTOUR.tmp
Found broken examples in automatic/EDS.tmp
Found broken examples in automatic/EMMI.tmp
Found broken examples in automatic/ENVIRONMENTSIMILARITY.tmp
Found broken examples in automatic/FIND_CONTOUR.tmp
Found broken examples in automatic/FIND_CONTOUR_SURFACE.tmp
Found broken examples in automatic/FIND_SPHERICAL_CONTOUR.tmp
Found broken examples in automatic/FOURIER_TRANSFORM.tmp
Found broken examples in automatic/FUNCPATHGENERAL.tmp
Found broken examples in automatic/FUNCPATHMSD.tmp
Found broken examples in automatic/FUNNEL.tmp
Found broken examples in automatic/FUNNEL_PS.tmp
Found broken examples in automatic/GHBFIX.tmp
Found broken examples in automatic/GPROPERTYMAP.tmp
Found broken examples in automatic/HBOND_MATRIX.tmp
Found broken examples in automatic/INCLUDE.tmp
Found broken examples in automatic/INCYLINDER.tmp
Found broken examples in automatic/INENVELOPE.tmp
Found broken examples in automatic/INTERPOLATE_GRID.tmp
Found broken examples in automatic/LOCAL_AVERAGE.tmp
Found broken examples in automatic/MAZE_OPTIMIZER_BIAS.tmp
Found broken examples in automatic/MAZE_RANDOM_ACCELERATION_MD.tmp
Found broken examples in automatic/MAZE_SIMULATED_ANNEALING.tmp
Found broken examples in automatic/MAZE_STEERED_MD.tmp
Found broken examples in automatic/MULTICOLVARDENS.tmp
Found broken examples in automatic/OUTPUT_CLUSTER.tmp
Found broken examples in automatic/PAMM.tmp
Found broken examples in automatic/PCA.tmp
Found broken examples in automatic/PCAVARS.tmp
Found broken examples in automatic/PIV.tmp
Found broken examples in automatic/PLUMED.tmp
Found broken examples in automatic/PYCVINTERFACE.tmp
Found broken examples in automatic/PYTHONFUNCTION.tmp
Found broken examples in automatic/Q3.tmp
Found broken examples in automatic/Q4.tmp
Found broken examples in automatic/Q6.tmp
Found broken examples in automatic/QUATERNION.tmp
Found broken examples in automatic/SIZESHAPE_POSITION_LINEAR_PROJ.tmp
Found broken examples in automatic/SIZESHAPE_POSITION_MAHA_DIST.tmp
Found broken examples in automatic/SPRINT.tmp
Found broken examples in automatic/TETRAHEDRALPORE.tmp
Found broken examples in automatic/TORSIONS.tmp
Found broken examples in automatic/WHAM_WEIGHTS.tmp
Found broken examples in AnalysisPP.md
Found broken examples in CollectiveVariablesPP.md
Found broken examples in MiscelaneousPP.md

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