Christian F. A. Negre

icon indicating a website link https://www.linkedin.com/in/christian-f-a-negre-a9b04932

icon location LOS ALAMOS NATIONAL LABORATORY, T-1 Division, TA-3 Bldg. 200, Room 276 Los Alamos, NM 87545

Results 5 issues of Christian F. A. Negre

Fixes to have GPMD as a lib

Two mayor issues corrected: - Files that were not closed after usage - The electronic structure type of the System type was not deallocated. - - - This change is ...

pkgconfig and compiler wrappers

9 comment

When using pkgconfig to configure progress with bml there is a "clash" with the compiler wrappers used in the machine environment. It seems that pkgconfig is not able to identify...

in progress

pdb format parser

pdb files are not parsed correctly if there are two columns indicating the atom symbol. prg_system_parser in prg_system_mod needs revision.

bug

LAPACK not found

6 comment

At the moment of configuring cmake says lapack is not found (for both GNU, MKL). However by commenting the following lines in the Cmake.txt #if(NOT (LAPACK_LIBRARIES OR LAPACK_FOUND)) # include(FindLAPACK)...

fold_to_box

Correct the fold_to_box issue in system_mod ...

bug