Build with shared libs #70
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Added virial components as argument of the latte_lib
…C). Works now I hope
optimization test added
added VERBOSE variable
… available from MJC and will be uploaded to ECP sites
Version and names
added call flush and compiling lines
…o enable static compilation. Both LATTE objects and gfortran libraries will be included inside the final binary. Binary size changes from 900K to 2.8M.
…orthogonal basis and with k-space integration. Useful for metals or when charge sloshing is occurring. Set ELECTRO = 0 to use
…orthogonal basis and with k-space integration. Useful for metals or when charge sloshing is occurring. Set ELECTRO = 0 to use
…ving the divide-and-conquer diagonalizer on by default. A failsafe for DSYEVD has been added to the diagonalization calls in diagmyh.f90 and genX.f90 too.
…ving the divide-and-conquer diagonalizer on by default. A failsafe for DSYEVD has been added to the diagonalization calls in diagmyh.f90 and genX.f90 too.
* .travis.yml: fix exit for cmake build * cmake: add missing files * FindBML.cmake: search bml_fortran * add .codecov.yml
* .travis.yml: fix exit for cmake build * cmake: add missing files * FindBML.cmake: search bml_fortran * add .codecov.yml
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The problem is actually in progress: |
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Yes, we need to clean it up a bit. One reason our CI didn't detect this issue is because we test progress against the Ubuntu package of the bml and not from source. There are other calls though that are incorrect in progress. I am going to post PRs to fix. |
nicolasbock
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Jul 1, 2018
We should test progress with upstream bml and not from Ubuntu package. The package tests are better run on the Ubuntu or OpenSUSE build infrastructure. Bug: lanl/LATTE#70
nicolasbock
added a commit
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that referenced
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Jul 2, 2018
We should test progress with upstream bml and not from Ubuntu package. The package tests are better run on the Ubuntu or OpenSUSE build infrastructure. Bug: lanl/LATTE#70
* New Pulay forces terms for local charge neutrality * Input files etc. for the tabulated integrals. Example for W metal * W supercell for testing * New makefile with default divide and conquer diagonalizer * Updated subroutines so we can use either the analytic (SCLTYPE= EXP) or tabulated (SCLTYPE= TABLE) forms for the bond and overlap integrals. * Input files etc. for the tabulated integrals. Example for W metal * W supercell for testing * New makefile with default divide and conquer diagonalizer * Updated subroutines so we can use either the analytic (SCLTYPE= EXP) or tabulated (SCLTYPE= TABLE) forms for the bond and overlap integrals. * Changed tests for compatibility with tableread * fixed bug * Fixed cmake * no cmake * Added compilations instructions in the README file * Added compilations instructions in the README file * Added compilations instructions in the README file
* New Pulay forces terms for local charge neutrality * Input files etc. for the tabulated integrals. Example for W metal * W supercell for testing * New makefile with default divide and conquer diagonalizer * Updated subroutines so we can use either the analytic (SCLTYPE= EXP) or tabulated (SCLTYPE= TABLE) forms for the bond and overlap integrals. * Input files etc. for the tabulated integrals. Example for W metal * W supercell for testing * New makefile with default divide and conquer diagonalizer * Updated subroutines so we can use either the analytic (SCLTYPE= EXP) or tabulated (SCLTYPE= TABLE) forms for the bond and overlap integrals. * Changed tests for compatibility with tableread * fixed bug * Fixed cmake * no cmake * Added compilations instructions in the README file * Added compilations instructions in the README file * Added compilations instructions in the README file
* .travis.yml: fix lammps build with cmake * .travis.yml: re-enable CMake build * README.md: added cmake section (fix lanl#73)
Codecov Report
@@ Coverage Diff @@
## master #70 +/- ##
========================================
+ Coverage 47.9% 48% +<.1%
========================================
Files 198 198
Lines 16108 16055 -53
========================================
- Hits 7730 7716 -14
+ Misses 8378 8339 -39
Continue to review full report at Codecov.
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Build with shared libs is broken!
@nicolasbock do you know why?