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OCaml code modernization
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Fix compilation with OCaml 4220e2cb9b
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2023-02-07 16:10:56 +01:00 |
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Update for ARM: Use OPAMPACK
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Ci (#244)
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2023-02-07 16:08:39 +01:00 |
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Ci (#244)
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2023-02-07 16:03:10 +01:00 |
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Emmanuel Giner
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Merge pull request #243 from QuantumPackage/dev-stable-pt-charges
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Dev stable pt charges
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Emmanuel Giner
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Merge pull request #242 from QuantumPackage/dev-stable-tc-scf
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added a proper test for tc_scf
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added missing bi_ort_ints
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fixed the 10.hf.bats
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added point charges test
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point charges work
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tc_scf compiles and gives good energy for Ne. Added a test in test_Ne.sh
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non_h_ints compiles
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added ao_many_one_e_ints/ bi_ortho_mos/
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Force reinstallation of ocaml when configure -i
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Update zmq module with fortran preprocessor
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gitignore
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Added possible LIB file
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gitignore in include
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OCaml code modernization
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gitignore + removed old cray config file
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Fix compilation with OCaml 4220e2cb9b
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Added copper to cc-pcvdz
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Updated config files
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Help message in qp_set_frozen_core
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RELEASE_NOTES.org
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Update for ARM: Use OPAMPACK
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Update for bats 1.7
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Clean MOs for TCSCF in qp_reset
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Release notes
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Fixing directories without NEED
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Fix documentation
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2023-01-26 12:46:01 +01:00 |
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d387ee549a
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Fix compilation with gfortran
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2022-11-01 10:21:36 +01:00 |
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71693637b6
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Fix normalization in qp_edit
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2022-09-15 18:12:27 +02:00 |
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c8109a1f51
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Fixing tests
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2022-08-29 15:45:09 +02:00 |
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Update test values
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2022-08-29 15:31:05 +02:00 |
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Update test values
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Discussion list QP
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2022-07-04 15:20:15 +02:00 |
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bd719b72af
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Update README.md
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New logo and European funding in readme
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Drone CI
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