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Code Releases Activity

Add LIB files in plugins

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This commit is contained in:
Anthony Scemama 2021-05-05 17:01:21 +02:00
parent cfd41fc13d
commit 2546cdd317
2 changed files with 15 additions and 6 deletions
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12
RELEASE_NOTES.org
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@ -29,7 +29,7 @@
- Disk-based Davidson when too much memory is required - Disk-based Davidson when too much memory is required
- Fixed bug in DIIS - Fixed bug in DIIS
- Fixed bug in molden (Au -> Angs) - Fixed bug in molden (Au -> Angs)
*** User interface *** User interface
- Added ~qp_basis~ script to install a basis set from the ~bse~ - Added ~qp_basis~ script to install a basis set from the ~bse~
@ -38,7 +38,7 @@
~psi_coef_qp_edit~ to accelerate the opening of qp_edit with ~psi_coef_qp_edit~ to accelerate the opening of qp_edit with
large wave functions large wave functions
- Removed ~etc/ninja.rc~ - Removed ~etc/ninja.rc~
- Added flag to specify if the AOs are normalized - Added flag to specify if the AOs are normalized
- Added flag to specify if the primitive Gaussians are normalized - Added flag to specify if the primitive Gaussians are normalized
- Added ~lin_dep_cutoff~, the cutoff for linear dependencies - Added ~lin_dep_cutoff~, the cutoff for linear dependencies
- Davidson convergence threshold can be adapted from PT2 - Davidson convergence threshold can be adapted from PT2
@ -51,7 +51,7 @@
- Added ~print_energy~ - Added ~print_energy~
- Added ~print_hamiltonian~ - Added ~print_hamiltonian~
- Added input for two body RDM - Added input for two body RDM
- Added keyword ~save_wf_after_selection~ - Added keyword ~save_wf_after_selection~
*** Code *** Code
@ -75,11 +75,11 @@
- Added ~V_ne_psi_energy~ - Added ~V_ne_psi_energy~
- Added ~h_core_guess~ routine - Added ~h_core_guess~ routine
- Fixed Laplacians in real space (indices) - Fixed Laplacians in real space (indices)
- - Added LIB file to add extra libs in plugin
ao_one_e_integral_zero ao_one_e_integral_zero
banned_excitations banned_excitations

9
scripts/compilation/qp_create_ninja
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@ -108,6 +108,15 @@ def ninja_create_env_variable(pwd_config_file):
lib_usr = get_compilation_option(pwd_config_file, "LIB") lib_usr = get_compilation_option(pwd_config_file, "LIB")
str_lib = " ".join([lib_lapack, EZFIO_LIB, ZMQ_LIB, LIB, lib_usr]) str_lib = " ".join([lib_lapack, EZFIO_LIB, ZMQ_LIB, LIB, lib_usr])
# Read all LIB files in modules
targetPattern = r"src/**/LIB"
for libfile in glob.glob(targetPattern):
content = ""
with open(libfile,'r') as f:
content = f.read()
str_lib += " "+content
l_string.append("LIB = {0} ".format(str_lib)) l_string.append("LIB = {0} ".format(str_lib))
l_string.append("") l_string.append("")